Molecule ID: mol9631
SMILES: O=[N+]([O-])c1ccc(O)c(O)c1[N+](=O)[O-]
InChI: InChI=1S/C6H4N2O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.02 | QSARToolbox | 0 » -1 |
| 4.02 | IUPAC digitized pKa | 0 » -1 |
| 5.39 | AttenGpKa training set | 0 » -1 |
| 8.24 | QSARToolbox | -1 » -2 |
| 8.24 | IUPAC digitized pKa | -1 » -2 |
| 8.27 | AttenGpKa training set | -1 » -2 |