[2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
Formula:C22H15N3O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C22H15N3O7 |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc1c(/C=N\NC(c(cc2)cc3c2OCO3)=O)cccc1)=O)=O |
| InChI | InChI=1S/C22H15N3O7/c26-21(15-7-10-19-20(11-15)31-13-30-19)24-23-12-16-3-1-2-4-18(16)32-22(27)14-5-8-17(9-6-14)25(28)29/h1-12H,13H2,(H,24,26) |
| InChIK | DANISSLDUYQSMB-UHFFFAOYSA-N |
| TotalMolweight | 433.375 |
| Molweight | 433.375 |
| MonoisotopicMass | 433.091002 |
| CLogP | 3.8219 |
| CLogS | -6.362 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 318.43 |
| Relative PSA | 0.34378 |
| PolarSurfaceArea | 132.04 |
| Druglikeness | -1.1198 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate | 2 - [2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
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