[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-nitrobenzoate
Formula:C13H10N4O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-nitrobenzoate is a drug-like molecule.
| MolName | [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-nitrobenzoate |
| MolecularFormula | C13H10N4O4 |
| Smiles | N/C(/c1ccncc1)=N/OC(c(cccc1)c1[N+]([O-])=O)=O |
| InChI | InChI=1S/C13H10N4O4/c14-12(9-5-7-15-8-6-9)16-21-13(18)10-3-1-2-4-11(10)17(19)20/h1-8H,(H2,14,16) |
| InChIK | BPGOBQWUJWSRMJ-UHFFFAOYSA-N |
| TotalMolweight | 286.246 |
| Molweight | 286.246 |
| MonoisotopicMass | 286.070206 |
| CLogP | 1.1496 |
| CLogS | -3.201 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 214.69 |
| Relative PSA | 0.42485 |
| PolarSurfaceArea | 123.39 |
| Druglikeness | -7.8089 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-nitrobenzoate | 2 - [(E)-[amino(pyridin-4-yl)methylidene]amino] 2-nitrobenzoate
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