4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]benzoate
Formula:C16H12N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]benzoate is a drug-like molecule.
| MolName | 4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]benzoate |
| MolecularFormula | C16H12N3O6 |
| Smiles | [O-]C(c1ccc(/C=N\NC(COc(cccc2)c2[N+]([O-])=O)=O)cc1)=O |
| InChI | InChI=1S/C16H13N3O6/c20-15(10-25-14-4-2-1-3-13(14)19(23)24)18-17-9-11-5-7-12(8-6-11)16(21)22/h1-9H,10H2,(H,18,20)(H,21,22)/p-1 |
| InChIK | NERUJZQRIGXRQM-UHFFFAOYSA-M |
| TotalMolweight | 342.286 |
| Molweight | 342.286 |
| MonoisotopicMass | 342.072612 |
| CLogP | -0.736 |
| CLogS | -3.974 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 259.7 |
| Relative PSA | 0.3995 |
| PolarSurfaceArea | 136.64 |
| Druglikeness | -0.84747 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]benzoate | 2 - 4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]benzoate
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