(4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
Formula:C17H11NO3BrCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione |
| MolecularFormula | C17H11NO3BrCl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\[C@H](c(cc1)ccc1Br)NC1=O)/C1=O |
| InChI | InChI=1S/C17H11BrClNO3/c18-11-5-1-9(2-6-11)14-13(16(22)17(23)20-14)15(21)10-3-7-12(19)8-4-10/h1-8,14,21H,(H,20,23)/t14-/m0/s1 |
| InChIK | SOSFTOLFUHRDOD-AWEZNQCLSA-N |
| TotalMolweight | 392.635 |
| Molweight | 392.635 |
| MonoisotopicMass | 390.961082 |
| CLogP | 3.0174 |
| CLogS | -4.08 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 242.3 |
| Relative PSA | 0.209 |
| PolarSurfaceArea | 66.4 |
| Druglikeness | -2.0128 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Amides | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione | 2 - (4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
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