(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
Formula:C24H19N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H19N3O5 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c3ccncc3)\O)N(CCc3ccccc3)C2=O)ccc1)=O |
| InChI | InChI=1S/C24H19N3O5/c28-22(17-9-12-25-13-10-17)20-21(18-7-4-8-19(15-18)27(31)32)26(24(30)23(20)29)14-11-16-5-2-1-3-6-16/h1-10,12-13,15,21,28H,11,14H2/t21-/m1/s1 |
| InChIK | JCKVRMQAZMXIHH-OAQYLSRUSA-N |
| TotalMolweight | 429.431 |
| Molweight | 429.431 |
| MonoisotopicMass | 429.132472 |
| CLogP | 1.8648 |
| CLogS | -3.248 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 316.8 |
| Relative PSA | 0.26553 |
| PolarSurfaceArea | 116.32 |
| Druglikeness | -4.3447 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
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