3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propanoic acid
Formula:C20H16NO5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propanoic acid is a drug-like molecule.
| MolName | 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propanoic acid |
| MolecularFormula | C20H16NO5Cl |
| Smiles | OC(CCN(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c2ccccc2)C1=O)=O |
| InChI | InChI=1S/C20H16ClNO5/c21-14-8-6-13(7-9-14)18(25)16-17(12-4-2-1-3-5-12)22(11-10-15(23)24)20(27)19(16)26/h1-9,17,25H,10-11H2,(H,23,24)/t17-/m1/s1 |
| InChIK | RNFNQANVJQBKNL-QGZVFWFLSA-N |
| TotalMolweight | 385.802 |
| Molweight | 385.802 |
| MonoisotopicMass | 385.071701 |
| CLogP | 2.1295 |
| CLogS | -2.929 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 274.13 |
| Relative PSA | 0.25123 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | 0.5808 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propanoic acid | 2 - 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propanoic acid
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