[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
Formula:C21H15N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C21H15N3O5 |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc1cc(/C=N\NC(c2ccccc2)=O)ccc1)=O)=O |
| InChI | InChI=1S/C21H15N3O5/c25-20(16-6-2-1-3-7-16)23-22-14-15-5-4-8-19(13-15)29-21(26)17-9-11-18(12-10-17)24(27)28/h1-14H,(H,23,25) |
| InChIK | WZRQDMJVOVJIPB-UHFFFAOYSA-N |
| TotalMolweight | 389.366 |
| Molweight | 389.366 |
| MonoisotopicMass | 389.101172 |
| CLogP | 3.7105 |
| CLogS | -5.651 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 298.17 |
| Relative PSA | 0.30006 |
| PolarSurfaceArea | 113.58 |
| Druglikeness | -1.0881 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate | 2 - [3-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
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