[2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
Formula:C21H14N4O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is not a drug-like molecule.
| MolName | [2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C21H14N4O7 |
| Smiles | [O-][N+](c(cc1)ccc1C(N/N=C\c(cccc1)c1OC(c(cc1)ccc1[N+]([O-])=O)=O)=O)=O |
| InChI | InChI=1S/C21H14N4O7/c26-20(14-5-9-17(10-6-14)24(28)29)23-22-13-16-3-1-2-4-19(16)32-21(27)15-7-11-18(12-8-15)25(30)31/h1-13H,(H,23,26) |
| InChIK | WISRPEPOXBPVSV-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 | 0.625 |
| 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 | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - [2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate | 2 - [2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
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