(4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C23H15N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H15N2O5Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c(cc1)cc2c1OCO2)N(C1=O)c2cnccc2)/C1=O |
| InChI | InChI=1S/C23H15BrN2O5/c24-15-6-3-13(4-7-15)21(27)19-20(14-5-8-17-18(10-14)31-12-30-17)26(23(29)22(19)28)16-2-1-9-25-11-16/h1-11,20,27H,12H2/t20-/m1/s1 |
| InChIK | QGEAAXCRITTWPX-HXUWFJFHSA-N |
| TotalMolweight | 479.285 |
| Molweight | 479.285 |
| MonoisotopicMass | 478.016434 |
| CLogP | 3.27 |
| CLogS | -4.743 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 304.5 |
| Relative PSA | 0.24204 |
| PolarSurfaceArea | 88.96 |
| Druglikeness | -2.4678 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-5-(1,3-benzodioxol-5-yl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-pyridin-3-ylpyrrolidine-2,3-dione
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