(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione
Formula:C16H9N3O4Br2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione |
| MolecularFormula | C16H9N3O4Br2 |
| Smiles | [O-][N+](c(cc(/C=C(\C(NN1c(cc2)ccc2Br)=O)/C1=O)cc1)c1Br)=O |
| InChI | InChI=1S/C16H9Br2N3O4/c17-10-2-4-11(5-3-10)20-16(23)12(15(22)19-20)7-9-1-6-13(18)14(8-9)21(24)25/h1-8H,(H,19,22) |
| InChIK | WNKFVPKRRVPAJE-UHFFFAOYSA-N |
| TotalMolweight | 467.072 |
| Molweight | 467.072 |
| MonoisotopicMass | 464.895979 |
| CLogP | 1.8724 |
| CLogS | -5.018 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 262.42 |
| Relative PSA | 0.2725 |
| PolarSurfaceArea | 95.23 |
| Druglikeness | -2.8093 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione | 2 - (4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-1-(4-bromophenyl)pyrazolidine-3,5-dione
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