Chemical : (2-Oxo-4-phenylpyrrolidin-1-yl)acetic acid
Casrn : 67118-34-7 |
MolName : (2-Oxo-4-phenylpyrrolidin-1-yl)acetic acid |
MolecularFormula : C12H13NO3 |
Smiles : OC(CN(CC(C1)c2ccccc2)C1=O)=O |
InChI : InChI=1S/C12H13NO3/c14-11-6-10(7-13(11)8-12(15)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/t10-/m1/s1 |
InChIK : IBYVEHXQCORQKW-SNVBAGLBSA-N |
CanonicalSyTyLFy : 60e1fe98aaf1e50d |
TotalMolweight : 219.239 |
Molweight : 219.239 |
MonoisotopicMass : 219.089544 |
CLogP : 0.9636 |
CLogS : -1.483 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 165.69 |
Relative PSA : 0.25789 |
PolarSurfaceArea : 57.61 |
Druglikeness : -1.779 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.46081 |
Molecular Complexity : 0.67279 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |