Molecule ID: mol22150
SMILES: O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChI: InChI=1S/C19H13N3O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12,19H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 12.84 | QSARToolbox | 0 » -1 |
| 12.89 | QSARToolbox | 0 » -1 |
| 14.30 | AttenGpKa training set | 0 » -1 |