(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
Formula:C22H15N2O3Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H15N2O3Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@H](c1ccccc1)N(C1=O)c2ncccc2)/C1=O |
| InChI | InChI=1S/C22H15BrN2O3/c23-16-11-9-15(10-12-16)20(26)18-19(14-6-2-1-3-7-14)25(22(28)21(18)27)17-8-4-5-13-24-17/h1-13,19,26H/t19-/m0/s1 |
| InChIK | DWPMSYYRORVQNN-IBGZPJMESA-N |
| TotalMolweight | 435.276 |
| Molweight | 435.276 |
| MonoisotopicMass | 434.026604 |
| CLogP | 3.51 |
| CLogS | -4.557 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 284.24 |
| Relative PSA | 0.18892 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | -2.3753 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
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