(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
Formula:C17H12N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C17H12N2O5 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/C(c1ccccc1)NC1=O)\C1=O)=O |
| InChI | InChI=1S/C17H12N2O5/c20-15(11-6-8-12(9-7-11)19(23)24)13-14(18-17(22)16(13)21)10-4-2-1-3-5-10/h1-9,14,20H,(H,18,22)/t14-/m1/s1 |
| InChIK | KJXVTACANCUNQN-CQSZACIVSA-N |
| TotalMolweight | 324.291 |
| Molweight | 324.291 |
| MonoisotopicMass | 324.074623 |
| CLogP | 0.7646 |
| CLogS | -2.97 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 231.92 |
| Relative PSA | 0.34952 |
| PolarSurfaceArea | 112.22 |
| Druglikeness | -5.3578 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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