4-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
Formula:C21H18NO5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid |
| MolecularFormula | C21H18NO5Cl |
| Smiles | OC(CCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c2ccccc2)C1=O)=O |
| InChI | InChI=1S/C21H18ClNO5/c22-15-10-8-14(9-11-15)19(26)17-18(13-5-2-1-3-6-13)23(21(28)20(17)27)12-4-7-16(24)25/h1-3,5-6,8-11,18,26H,4,7,12H2,(H,24,25)/t18-/m1/s1 |
| InChIK | OFNGAAZNALFDGZ-GOSISDBHSA-N |
| TotalMolweight | 399.829 |
| Molweight | 399.829 |
| MonoisotopicMass | 399.087351 |
| CLogP | 2.5839 |
| CLogS | -3.199 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 287.89 |
| Relative PSA | 0.23922 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -0.40139 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 4-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid | 2 - 4-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
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