[3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
Formula:C20H14N4O5
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
[3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate is a drug-like molecule.
| MolName | [3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate |
| MolecularFormula | C20H14N4O5 |
| Smiles | [O-][N+](c(cc1)ccc1C(Oc1cc(/C=N\NC(c2ccncc2)=O)ccc1)=O)=O |
| InChI | InChI=1S/C20H14N4O5/c25-19(15-8-10-21-11-9-15)23-22-13-14-2-1-3-18(12-14)29-20(26)16-4-6-17(7-5-16)24(27)28/h1-13H,(H,23,25) |
| InChIK | SWQDHNFPEXUREC-UHFFFAOYSA-N |
| TotalMolweight | 390.354 |
| Molweight | 390.354 |
| MonoisotopicMass | 390.096421 |
| CLogP | 2.7096 |
| CLogS | -4.856 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 296.93 |
| Relative PSA | 0.33826 |
| PolarSurfaceArea | 126.47 |
| Druglikeness | -1.0881 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate | 2 - [3-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-nitrobenzoate
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