4-nitro-2-[[(Z)-pyridin-4-ylmethylideneamino]carbamoyl]phenolate
Formula:C13H9N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-nitro-2-[[(Z)-pyridin-4-ylmethylideneamino]carbamoyl]phenolate is a drug-like molecule.
| MolName | 4-nitro-2-[[(Z)-pyridin-4-ylmethylideneamino]carbamoyl]phenolate |
| MolecularFormula | C13H9N4O4 |
| Smiles | [O-]c(ccc([N+]([O-])=O)c1)c1C(N/N=C\c1ccncc1)=O |
| InChI | InChI=1S/C13H10N4O4/c18-12-2-1-10(17(20)21)7-11(12)13(19)16-15-8-9-3-5-14-6-4-9/h1-8,18H,(H,16,19)/p-1 |
| InChIK | KTANMVWQSVMAIH-UHFFFAOYSA-M |
| TotalMolweight | 285.238 |
| Molweight | 285.238 |
| MonoisotopicMass | 285.062381 |
| CLogP | -0.6446 |
| CLogS | -3.09 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 216.95 |
| Relative PSA | 0.42259 |
| PolarSurfaceArea | 123.23 |
| Druglikeness | -0.78017 |
| 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 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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