4-[(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]butanoic acid
Formula:C20H17N2O5F
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
4-[(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]butanoic acid |
| MolecularFormula | C20H17N2O5F |
| Smiles | OC(CCCN(C(/C(/C1=O)=C(\c(cc2)ccc2F)/O)c2cnccc2)C1=O)=O |
| InChI | InChI=1S/C20H17FN2O5/c21-14-7-5-12(6-8-14)18(26)16-17(13-3-1-9-22-11-13)23(20(28)19(16)27)10-2-4-15(24)25/h1,3,5-9,11,17,26H,2,4,10H2,(H,24,25)/t17-/m1/s1 |
| InChIK | SJCGKQRJJQUOMT-QGZVFWFLSA-N |
| TotalMolweight | 384.362 |
| Molweight | 384.362 |
| MonoisotopicMass | 384.112151 |
| CLogP | 1.0778 |
| CLogS | -1.982 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 277.58 |
| Relative PSA | 0.28763 |
| PolarSurfaceArea | 107.8 |
| Druglikeness | -1.7997 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 4-[(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]butanoic acid | 2 - 4-[(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]butanoic acid
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