(4E,5S)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
Formula:C22H14N2O3Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H14N2O3Cl2 |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\[C@H](c1cccc(Cl)c1)N(C1=O)c2ncccc2)/C1=O |
| InChI | InChI=1S/C22H14Cl2N2O3/c23-15-9-7-13(8-10-15)20(27)18-19(14-4-3-5-16(24)12-14)26(22(29)21(18)28)17-6-1-2-11-25-17/h1-12,19,27H/t19-/m0/s1 |
| InChIK | ZWAAUTXRPQCQGQ-IBGZPJMESA-N |
| TotalMolweight | 425.27 |
| Molweight | 425.27 |
| MonoisotopicMass | 424.038147 |
| CLogP | 3.9968 |
| CLogS | -5.195 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 296.45 |
| Relative PSA | 0.18114 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | -0.54083 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione | 2 - (4E,5S)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
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