[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 2-nitrobenzoate
Formula:C19H13N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 2-nitrobenzoate is a drug-like molecule.
| MolName | [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 2-nitrobenzoate |
| MolecularFormula | C19H13N3O4 |
| Smiles | [O-][N+](c(cccc1)c1C(O/N=C(/c1ccccc1)\c1ccncc1)=O)=O |
| InChI | InChI=1S/C19H13N3O4/c23-19(16-8-4-5-9-17(16)22(24)25)26-21-18(14-6-2-1-3-7-14)15-10-12-20-13-11-15/h1-13H |
| InChIK | JQEMGCIEJLNKSV-UHFFFAOYSA-N |
| TotalMolweight | 347.329 |
| Molweight | 347.329 |
| MonoisotopicMass | 347.090607 |
| CLogP | 3.1923 |
| CLogS | -5.212 |
| H Acceptors | 7 |
| TotalSurfaceArea | 265.93 |
| Relative PSA | 0.28556 |
| PolarSurfaceArea | 97.37 |
| Druglikeness | -7.6769 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| 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 - [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 2-nitrobenzoate | 2 - [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 2-nitrobenzoate
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