(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C23H15N3O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H15N3O7 |
| Smiles | [O-][N+](c1ccc(C(/C(/C(C2=O)=O)=C(/c3ccccc3)\O)N2c2cccc([N+]([O-])=O)c2)cc1)=O |
| InChI | InChI=1S/C23H15N3O7/c27-21(15-5-2-1-3-6-15)19-20(14-9-11-16(12-10-14)25(30)31)24(23(29)22(19)28)17-7-4-8-18(13-17)26(32)33/h1-13,20,27H/t20-/m1/s1 |
| InChIK | RBYRNYOYUHYJMV-HXUWFJFHSA-N |
| TotalMolweight | 445.386 |
| Molweight | 445.386 |
| MonoisotopicMass | 445.091002 |
| CLogP | 1.5911 |
| CLogS | -4.913 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 314.19 |
| Relative PSA | 0.32964 |
| PolarSurfaceArea | 149.25 |
| Druglikeness | -5.6884 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.39394 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| 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 | racemate |
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1 - (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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