Chemical : (2E)-3-(~2~H_5_)Phenyl(~2~H_2_)prop-2-enoic acid
Casrn : 308796-47-6 |
MolName : (2E)-3-(~2~H_5_)Phenyl(~2~H_2_)prop-2-enoic acid |
MolecularFormula : C9HO2D7 |
Smiles : [2H]/C(/C(O)=O)=C(/[2H])\c1c([2H])c([2H])c([2H])c([2H])c1[2H] |
InChI : InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/i1D,2D,3D,4D,5D,6D,7D |
InChIK : WBYWAXJHAXSJNI-GSNKEKJESA-N |
CanonicalSyTyLFy : 33c347731be4946d |
TotalMolweight : 155.204 |
Molweight : 155.204 |
MonoisotopicMass : 155.095655 |
CLogP : 1.4739 |
CLogS : -1.999 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 123.86 |
Relative PSA : 0.21104 |
PolarSurfaceArea : 37.3 |
Druglikeness : -0.61138 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : unwanted atom |
Shape Index : 0.5 |
Molecula Flexibility : 0.43249 |
Molecular Complexity : 0.76657 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 9 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
Symmetricatoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |