(4Z)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C16H10N3O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4Z)-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C16H10N3O5Br |
| Smiles | [O-][N+](c(cc(cc1/C=C(/C(NN2c3ccccc3)=O)\C2=O)Br)c1O)=O |
| InChI | InChI=1S/C16H10BrN3O5/c17-10-6-9(14(21)13(8-10)20(24)25)7-12-15(22)18-19(16(12)23)11-4-2-1-3-5-11/h1-8,21H,(H,18,22) |
| InChIK | HPBQGEBFMBPODW-UHFFFAOYSA-N |
| TotalMolweight | 404.175 |
| Molweight | 404.175 |
| MonoisotopicMass | 402.980383 |
| CLogP | 0.8015 |
| CLogS | -3.888 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 250.14 |
| Relative PSA | 0.33825 |
| PolarSurfaceArea | 115.46 |
| Druglikeness | -2.8092 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.52 |
| 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 | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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