(4E,5R)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
Formula:C23H19N3O3Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E,5R)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H19N3O3Br2 |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@@H](c1cccc(Br)c1)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H19Br2N3O3/c24-17-7-5-15(6-8-17)21(29)19-20(16-3-1-4-18(25)13-16)28(23(31)22(19)30)11-2-10-27-12-9-26-14-27/h1,3-9,12-14,20,29H,2,10-11H2/t20-/m1/s1 |
| InChIK | WUROREGJQQAKFM-HXUWFJFHSA-N |
| TotalMolweight | 545.23 |
| Molweight | 545.23 |
| MonoisotopicMass | 542.979314 |
| CLogP | 3.4816 |
| CLogS | -3.501 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 333.35 |
| Relative PSA | 0.1817 |
| PolarSurfaceArea | 75.43 |
| Druglikeness | 0.35461 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5R)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E,5R)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
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