[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
Formula:C21H13N4O7Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C21H13N4O7Br |
| Smiles | [O-][N+](c1cc(C(Oc2cccc(/C=N\NC(c3cccc(Br)c3)=O)c2)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C21H13BrN4O7/c22-16-5-2-4-14(8-16)20(27)24-23-12-13-3-1-6-19(7-13)33-21(28)15-9-17(25(29)30)11-18(10-15)26(31)32/h1-12H,(H,24,27) |
| InChIK | WULSFEWPJZYCRG-UHFFFAOYSA-N |
| TotalMolweight | 513.259 |
| Molweight | 513.259 |
| MonoisotopicMass | 511.996762 |
| CLogP | 3.5141 |
| CLogS | -6.945 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 340.47 |
| Relative PSA | 0.35213 |
| PolarSurfaceArea | 159.4 |
| Druglikeness | -2.8781 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate | 2 - [3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
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