Molecule ID: mol10055
SMILES: O=[N+]([O-])c1cccc2[nH]ncc12
InChI: InChI=1S/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.24 | AttenGpKa training set | 1 » 0 |
| 0.42 | QSARToolbox | 1 » 0 |
| 0.42 | OCHEM | 1 » 0 |
| 0.42 | Datawarrior | 1 » 0 |
| 11.57 | IUPAC digitized pKa | 0 » -1 |
| 11.57 | OCHEM | 0 » -1 |
| 11.57 | AttenGpKa training set | 0 » -1 |