[2-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
Formula:C21H14N4O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [2-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C21H14N4O7 |
| Smiles | [O-][N+](c1cc(C(Oc2c(/C=N\NC(c3ccccc3)=O)cccc2)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C21H14N4O7/c26-20(14-6-2-1-3-7-14)23-22-13-15-8-4-5-9-19(15)32-21(27)16-10-17(24(28)29)12-18(11-16)25(30)31/h1-13H,(H,23,26) |
| InChIK | GJISTQKDKRCHOZ-UHFFFAOYSA-N |
| TotalMolweight | 434.363 |
| Molweight | 434.363 |
| MonoisotopicMass | 434.086251 |
| CLogP | 2.7889 |
| CLogS | -6.111 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 321.84 |
| Relative PSA | 0.37251 |
| PolarSurfaceArea | 159.4 |
| Druglikeness | -1.0881 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [2-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate | 2 - [2-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
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