(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
Formula:C22H14N3O5F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H14N3O5F |
| Smiles | [O-][N+](c(cc1)ccc1/C(/O)=C(/[C@@H](c(cc1)ccc1F)N(C1=O)c2ncccc2)\C1=O)=O |
| InChI | InChI=1S/C22H14FN3O5/c23-15-8-4-13(5-9-15)19-18(20(27)14-6-10-16(11-7-14)26(30)31)21(28)22(29)25(19)17-3-1-2-12-24-17/h1-12,19,27H/t19-/m1/s1 |
| InChIK | DAUHGSJLVROKBF-LJQANCHMSA-N |
| TotalMolweight | 419.367 |
| Molweight | 419.367 |
| MonoisotopicMass | 419.09175 |
| CLogP | 1.964 |
| CLogS | -4.497 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 295.63 |
| Relative PSA | 0.28454 |
| PolarSurfaceArea | 116.32 |
| Druglikeness | -7.0284 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| 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 | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione | 2 - (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
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