N-[(Z)-(3-nitrophenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide
Formula:C13H10N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(3-nitrophenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(3-nitrophenyl)methylideneamino]-1-oxidopyridin-1-ium-3-carboxamide |
| MolecularFormula | C13H10N4O4 |
| Smiles | [O-][N+](c1cc(/C=N\NC(c2c[n+]([O-])ccc2)=O)ccc1)=O |
| InChI | InChI=1S/C13H10N4O4/c18-13(11-4-2-6-16(19)9-11)15-14-8-10-3-1-5-12(7-10)17(20)21/h1-9H,(H,15,18) |
| InChIK | LCSAPDSMUMQDQC-UHFFFAOYSA-N |
| TotalMolweight | 286.246 |
| Molweight | 286.246 |
| MonoisotopicMass | 286.070206 |
| CLogP | 0.8036 |
| CLogS | -5.77 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 212.71 |
| Relative PSA | 0.37934 |
| PolarSurfaceArea | 112.74 |
| Druglikeness | -0.75305 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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