(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C21H14N4O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C21H14N4O5 |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(\C(c1cnccc1)N(C1=O)c2ncccc2)/C1=O)=O |
| InChI | InChI=1S/C21H14N4O5/c26-19(13-6-8-15(9-7-13)25(29)30)17-18(14-4-3-10-22-12-14)24(21(28)20(17)27)16-5-1-2-11-23-16/h1-12,18,26H/t18-/m1/s1 |
| InChIK | DJMVWXFMTXMHNJ-GOSISDBHSA-N |
| TotalMolweight | 402.365 |
| Molweight | 402.365 |
| MonoisotopicMass | 402.096421 |
| CLogP | 0.8623 |
| CLogS | -3.388 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 288.04 |
| Relative PSA | 0.33013 |
| PolarSurfaceArea | 129.21 |
| Druglikeness | -5.6884 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
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