(4E)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
Formula:C22H14N2O3Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H14N2O3Br2 |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c(cc1)ccc1Br)N(C1=O)c2ncccc2)/C1=O |
| InChI | InChI=1S/C22H14Br2N2O3/c23-15-8-4-13(5-9-15)19-18(20(27)14-6-10-16(24)11-7-14)21(28)22(29)26(19)17-3-1-2-12-25-17/h1-12,19,27H/t19-/m1/s1 |
| InChIK | GAMLJOGYHWIEOR-LJQANCHMSA-N |
| TotalMolweight | 514.172 |
| Molweight | 514.172 |
| MonoisotopicMass | 511.937115 |
| CLogP | 4.2352 |
| CLogS | -5.391 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 302.87 |
| Relative PSA | 0.1773 |
| PolarSurfaceArea | 70.5 |
| Druglikeness | -2.3753 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| 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 | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione | 2 - (4E)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
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