Molecule ID: mol10058
SMILES: O=[N+]([O-])c1cccc2cn[nH]c12
InChI: InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.99 | AttenGpKa training set | 1 » 0 |
| -0.83 | Datawarrior | 1 » 0 |
| -0.83 | OCHEM | 1 » 0 |
| 12.48 | IUPAC digitized pKa | 0 » -1 |
| 12.48 | OCHEM | 0 » -1 |
| 12.48 | AttenGpKa training set | 0 » -1 |