Chemical : 7-(2-Formyl-5-oxopyrrolidin-1-yl)hept-5-enoic acid
Casrn : 62401-65-4 | ||||||
MolName : 7-(2-Formyl-5-oxopyrrolidin-1-yl)hept-5-enoic acid | ||||||
MolecularFormula : C12H17NO4 | ||||||
Smiles : OC(CCCC=CCN(C(CC1)C=O)C1=O)=O | ||||||
InChI : InChI=1S/C12H17NO4/c14-9-10-6-7-11(15)13(10)8-4-2-1-3-5-12(16)17/h2,4,9-10H,1,3,5-8H2,(H,16,17)/t10-/m1/s1 | ||||||
InChIK : QINAFBUWNUGXLO-SNVBAGLBSA-N | ||||||
CanonicalSyTyLFy : 4af52603b61cb1b4 | ||||||
TotalMolweight : 239.27 | ||||||
Molweight : 239.27 | ||||||
MonoisotopicMass : 239.115759 | ||||||
CLogP : 0.4247 | ||||||
CLogS : -1.458 | ||||||
H Acceptors : 5 | ||||||
H Donors : 1 | ||||||
TotalSurfaceArea : 193.25 | ||||||
Relative PSA : 0.28859 | ||||||
PolarSurfaceArea : 74.68 | ||||||
Druglikeness : -8.8598 | ||||||
Mutagenic : none | ||||||
Tumorigenic : none | ||||||
Reproductive Effective : none | ||||||
Irritant : none | ||||||
Nasty Functions : | ||||||
Shape Index : 0.70588 | ||||||
Molecula Flexibility : 0.63901 | ||||||
Molecular Complexity : 0.59852 | ||||||
Fragments : 1 | ||||||
Non HAtoms : 17 | ||||||
NonCHAtoms : 5 | ||||||
Electronegative Atoms : 5 | ||||||
StereoCenters : 1 | ||||||
Rotatable Bond : 7 | ||||||
Rings Closures : 1 | ||||||
Small Rings : 1 | ||||||
Sp3Atoms : 8 | ||||||
Amides : 1 | ||||||
AcidicOxygens : 1 | ||||||
StereoCon : racemate | ||||||
Casrn : 62401-65-4 | ||||||
MolName : 7-(2-Formyl-5-oxopyrrolidin-1-yl)hept-5-enoic acid | ||||||
MolecularFormula : C12H17NO4 | ||||||
Smiles : OC(CCCC=CCN(C(CC1)C=O)C1=O)=O | ||||||
InChI : InChI=1S/C12H17NO4/c14-9-10-6-7-11(15)13(10)8-4-2-1-3-5-12(16)17/h2,4,9-10H,1,3,5-8H2,(H,16,17)/t10-/m1/s1 | ||||||
InChIK : QINAFBUWNUGXLO-SNVBAGLBSA-N | ||||||
CanonicalSyTyLFy : 4af52603b61cb1b4 | ||||||
TotalMolweight : 239.27 | ||||||
Molweight : 239.27 | ||||||
MonoisotopicMass : 239.115759 | ||||||
CLogP : 0.4247 | ||||||
CLogS : -1.458 | ||||||
H Acceptors : 5 | ||||||
H Donors : 1 | ||||||
TotalSurfaceArea : 193.25 | ||||||
Relative PSA : 0.28859 | ||||||
PolarSurfaceArea : 74.68 | ||||||
Druglikeness : -8.8598 | ||||||
Mutagenic : none | ||||||
Tumorigenic : none | ||||||
Reproductive Effective : none | ||||||
Irritant : none | ||||||
Nasty Functions : | ||||||
Shape Index : 0.70588 | ||||||
Molecula Flexibility : 0.63901 | ||||||
Molecular Complexity : 0.59852 | ||||||
Fragments : 1 | ||||||
Non HAtoms : 17 | ||||||
NonCHAtoms : 5 | ||||||
Electronegative Atoms : 5 | ||||||
StereoCenters : 1 | ||||||
Rotatable Bond : 7 | ||||||
Rings Closures : 1 | ||||||
Small Rings : 1 | ||||||
Sp3Atoms : 8 | ||||||
Amides : 1 | ||||||
AcidicOxygens : 1 | ||||||
StereoCon : racemate | ||||||
Casrn : 62401-65-4 |
MolName : 7-(2-Formyl-5-oxopyrrolidin-1-yl)hept-5-enoic acid |
MolecularFormula : C12H17NO4 |
Smiles : OC(CCCC=CCN(C(CC1)C=O)C1=O)=O |
InChI : InChI=1S/C12H17NO4/c14-9-10-6-7-11(15)13(10)8-4-2-1-3-5-12(16)17/h2,4,9-10H,1,3,5-8H2,(H,16,17)/t10-/m1/s1 |
InChIK : QINAFBUWNUGXLO-SNVBAGLBSA-N |
CanonicalSyTyLFy : 4af52603b61cb1b4 |
TotalMolweight : 239.27 |
Molweight : 239.27 |
MonoisotopicMass : 239.115759 |
CLogP : 0.4247 |
CLogS : -1.458 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 193.25 |
Relative PSA : 0.28859 |
PolarSurfaceArea : 74.68 |
Druglikeness : -8.8598 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.70588 |
Molecula Flexibility : 0.63901 |
Molecular Complexity : 0.59852 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 8 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |