[3-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
Formula:C26H18N4O8
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate is not a drug-like molecule.
| MolName | [3-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate |
| MolecularFormula | C26H18N4O8 |
| Smiles | [O-][N+](c1cc(C(Oc2cc(/C=N\NC(COc3cc4ccccc4cc3)=O)ccc2)=O)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C26H18N4O8/c31-25(16-37-23-9-8-18-5-1-2-6-19(18)13-23)28-27-15-17-4-3-7-24(10-17)38-26(32)20-11-21(29(33)34)14-22(12-20)30(35)36/h1-15H,16H2,(H,28,31) |
| InChIK | JAXDJLVTZWFNCN-UHFFFAOYSA-N |
| TotalMolweight | 514.449 |
| Molweight | 514.449 |
| MonoisotopicMass | 514.112466 |
| CLogP | 3.5582 |
| CLogS | -7.497 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 380.2 |
| Relative PSA | 0.34164 |
| PolarSurfaceArea | 168.63 |
| Druglikeness | -1.0859 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [3-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate | 2 - [3-[(Z)-[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,5-dinitrobenzoate
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