Molecule ID: mol10056
SMILES: O=[N+]([O-])c1ccc2[nH]ncc2c1
InChI: InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.96 | AttenGpKa training set | 1 » 0 |
| 0.13 | QSARToolbox | 1 » 0 |
| 0.13 | Datawarrior | 1 » 0 |
| 0.13 | OCHEM | 1 » 0 |
| 11.69 | IUPAC digitized pKa | 0 » -1 |
| 11.69 | OCHEM | 0 » -1 |
| 11.69 | AttenGpKa training set | 0 » -1 |