4-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
Formula:C21H18N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid |
| MolecularFormula | C21H18N2O7 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c1ccccc1)N(CCCC(O)=O)C1=O)\C1=O)=O |
| InChI | InChI=1S/C21H18N2O7/c24-16(25)7-4-12-22-18(13-5-2-1-3-6-13)17(20(27)21(22)28)19(26)14-8-10-15(11-9-14)23(29)30/h1-3,5-6,8-11,18,26H,4,7,12H2,(H,24,25)/t18-/m1/s1 |
| InChIK | TZLPIXXBKXKOAM-GOSISDBHSA-N |
| TotalMolweight | 410.381 |
| Molweight | 410.381 |
| MonoisotopicMass | 410.111403 |
| CLogP | 1.0563 |
| CLogS | -2.923 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 296.14 |
| Relative PSA | 0.33528 |
| PolarSurfaceArea | 140.73 |
| Druglikeness | -5.4642 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 4-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid | 2 - 4-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]butanoic acid
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