(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C22H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H15N3O5 |
| Smiles | [O-][N+](c1cc([C@H](/C(/C(C2=O)=O)=C(/c3ccccc3)\O)N2c2cnccc2)ccc1)=O |
| InChI | InChI=1S/C22H15N3O5/c26-20(14-6-2-1-3-7-14)18-19(15-8-4-9-16(12-15)25(29)30)24(22(28)21(18)27)17-10-5-11-23-13-17/h1-13,19,26H/t19-/m1/s1 |
| InChIK | JPXBJDFNPMAQJM-LJQANCHMSA-N |
| TotalMolweight | 401.377 |
| Molweight | 401.377 |
| MonoisotopicMass | 401.101172 |
| CLogP | 1.5118 |
| CLogS | -3.658 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 289.28 |
| Relative PSA | 0.29079 |
| PolarSurfaceArea | 116.32 |
| Druglikeness | -5.6884 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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 | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E,5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-3-ylpyrrolidine-2,3-dione
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