(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C23H20N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H20N4O5 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c3ccccc3)\O)N(CCCn3cncc3)C2=O)ccc1)=O |
| InChI | InChI=1S/C23H20N4O5/c28-21(16-6-2-1-3-7-16)19-20(17-8-4-9-18(14-17)27(31)32)26(23(30)22(19)29)12-5-11-25-13-10-24-15-25/h1-4,6-10,13-15,20,28H,5,11-12H2/t20-/m1/s1 |
| InChIK | LFJQUVIZKAPBMQ-HXUWFJFHSA-N |
| TotalMolweight | 432.435 |
| Molweight | 432.435 |
| MonoisotopicMass | 432.143371 |
| CLogP | 0.9392 |
| CLogS | -2.293 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 319.76 |
| Relative PSA | 0.28456 |
| PolarSurfaceArea | 121.25 |
| Druglikeness | -2.9196 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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