(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
Formula:C22H14N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H14N3O5Br |
| Smiles | [O-][N+](c1cccc(C(/C(/C(C2=O)=O)=C(/c(cc3)ccc3Br)\O)N2c2ncccc2)c1)=O |
| InChI | InChI=1S/C22H14BrN3O5/c23-15-9-7-13(8-10-15)20(27)18-19(14-4-3-5-16(12-14)26(30)31)25(22(29)21(18)28)17-6-1-2-11-24-17/h1-12,19,27H/t19-/m1/s1 |
| InChIK | XJBKEIPFXNVGLC-LJQANCHMSA-N |
| TotalMolweight | 480.273 |
| Molweight | 480.273 |
| MonoisotopicMass | 479.011683 |
| CLogP | 2.5884 |
| CLogS | -5.017 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 307.91 |
| Relative PSA | 0.2732 |
| PolarSurfaceArea | 116.32 |
| Druglikeness | -7.4784 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
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