(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C21H14N3O3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C21H14N3O3Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c1cnccc1)N(C1=O)c2ncccc2)/C1=O |
| InChI | InChI=1S/C21H14BrN3O3/c22-15-8-6-13(7-9-15)19(26)17-18(14-4-3-10-23-12-14)25(21(28)20(17)27)16-5-1-2-11-24-16/h1-12,18,26H/t18-/m1/s1 |
| InChIK | RMSYSIHUMRZURI-GOSISDBHSA-N |
| TotalMolweight | 436.264 |
| Molweight | 436.264 |
| MonoisotopicMass | 435.021853 |
| CLogP | 2.5091 |
| CLogS | -3.762 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 283 |
| Relative PSA | 0.22852 |
| PolarSurfaceArea | 83.39 |
| Druglikeness | -2.3753 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| 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 | 2 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-2-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
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