Molecule ID: mol6698
SMILES: O=[N+]([O-])c1ccc(-n2ccnc2)cc1
InChI: InChI=1S/C9H7N3O2/c13-12(14)9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.96 | IUPAC digitized pKa | 1 » 0 |
| 4.90 | IUPAC digitized pKa | 1 » 0 |
| 4.90 | AttenGpKa training set | 1 » 0 |
| 4.96 | QSARToolbox | 1 » 0 |