2-hydroxy-5-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
Formula:C24H16N2O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-hydroxy-5-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid is a drug-like molecule.
| MolName | 2-hydroxy-5-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid |
| MolecularFormula | C24H16N2O8 |
| Smiles | [O-][N+](c1ccc(C(/C(/C(C2=O)=O)=C(/c3ccccc3)\O)N2c(cc2)cc(C(O)=O)c2O)cc1)=O |
| InChI | InChI=1S/C24H16N2O8/c27-18-11-10-16(12-17(18)24(31)32)25-20(13-6-8-15(9-7-13)26(33)34)19(22(29)23(25)30)21(28)14-4-2-1-3-5-14/h1-12,20,27-28H,(H,31,32)/t20-/m1/s1 |
| InChIK | MWUKUQSJGFSWBA-HXUWFJFHSA-N |
| TotalMolweight | 460.397 |
| Molweight | 460.397 |
| MonoisotopicMass | 460.090668 |
| CLogP | 1.6521 |
| CLogS | -4.17 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 320.97 |
| Relative PSA | 0.35016 |
| PolarSurfaceArea | 160.96 |
| Druglikeness | -5.8562 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.38235 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - 2-hydroxy-5-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid | 2 - 2-hydroxy-5-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
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