Molecule ID: mol6695
SMILES: O=[N+]([O-])c1ncc[nH]1
InChI: InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.81 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| -0.81 | OCHEM | 1 » 0 |
| -0.81 | Baltruschat ChEMBL | 1 » 0 |
| -0.66 | AttenGpKa training set | 1 » 0 |
| 0.81 | Baltruschat ChEMBL | 1 » 0 |
| 6.25 | AttenGpKa training set | 0 » -1 |