3-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
Formula:C24H16N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid |
| MolecularFormula | C24H16N2O7 |
| Smiles | [O-][N+](c1ccc([C@@H](/C(/C(C2=O)=O)=C(/c3ccccc3)\O)N2c2cc(C(O)=O)ccc2)cc1)=O |
| InChI | InChI=1S/C24H16N2O7/c27-21(15-5-2-1-3-6-15)19-20(14-9-11-17(12-10-14)26(32)33)25(23(29)22(19)28)18-8-4-7-16(13-18)24(30)31/h1-13,20,27H,(H,30,31)/t20-/m0/s1 |
| InChIK | QXRJJTJOYOYBNZ-FQEVSTJZSA-N |
| TotalMolweight | 444.398 |
| Molweight | 444.398 |
| MonoisotopicMass | 444.095753 |
| CLogP | 1.9978 |
| CLogS | -4.466 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 314.62 |
| Relative PSA | 0.31559 |
| PolarSurfaceArea | 140.73 |
| Druglikeness | -5.8562 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.39394 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | this enantiomer |
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1 - 3-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid | 2 - 3-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
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