Molecule ID: mol30854
SMILES: O=[N+]([O-])c1ccc(O)c2c1-c1c([N+](=O)[O-])ccc(O)c1-2
InChI: InChI=1S/C12H6N2O6/c15-7-3-1-5(13(17)18)9-10-6(14(19)20)2-4-8(16)12(10)11(7)9/h1-4,15-16H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.60 | QSARToolbox | -1 » -2 |
| 5.60 | AttenGpKa training set | -1 » -2 |
| 5.90 | QSARToolbox | -1 » -2 |
| 5.90 | QSARToolbox | -1 » -2 |
| 8.54 | AttenGpKa training set | -1 » -2 |