Molecule ID: mol10057
SMILES: O=[N+]([O-])c1ccc2cn[nH]c2c1
InChI: InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.97 | AttenGpKa training set | 1 » 0 |
| 0.66 | Datawarrior | 1 » 0 |
| 0.66 | QSARToolbox | 1 » 0 |
| 0.66 | OCHEM | 1 » 0 |
| 11.67 | IUPAC digitized pKa | 0 » -1 |
| 11.67 | OCHEM | 0 » -1 |
| 11.67 | AttenGpKa training set | 0 » -1 |