Molecule ID: mol8876
SMILES: NNc1ccc([N+](=O)[O-])cc1
InChI: InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -9.20 | AttenGpKa training set | 2 » 1 |
| -9.20 | QSARToolbox | 2 » 1 |
| 3.70 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 3.70 | QSARToolbox | 1 » 0 |
| 3.82 | OCHEM | 1 » 0 |
| 3.82 | AttenGpKa training set | 1 » 0 |
| 3.87 | QSARToolbox | 1 » 0 |
| 3.94 | QSARToolbox | 1 » 0 |