(4E)-1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C24H17N3O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H17N3O7 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c1cccc([N+]([O-])=O)c1)N(Cc1ccccc1)C1=O)\C1=O)=O |
| InChI | InChI=1S/C24H17N3O7/c28-22(16-9-11-18(12-10-16)26(31)32)20-21(17-7-4-8-19(13-17)27(33)34)25(24(30)23(20)29)14-15-5-2-1-3-6-15/h1-13,21,28H,14H2/t21-/m1/s1 |
| InChIK | ICNALZIQNAQGPY-OAQYLSRUSA-N |
| TotalMolweight | 459.413 |
| Molweight | 459.413 |
| MonoisotopicMass | 459.106652 |
| CLogP | 1.514 |
| CLogS | -4.391 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 327.95 |
| Relative PSA | 0.31581 |
| PolarSurfaceArea | 149.25 |
| Druglikeness | -4.5304 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| 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 - (4E)-1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-1-benzyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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