Molecule ID: mol9613
SMILES: O=[N+]([O-])c1c(O)c([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
InChI: InChI=1S/C6H3N3O9/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h10-12H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.26 | IUPAC digitized pKa | 0 » -1 |
| 1.26 | AttenGpKa training set | 0 » -1 |
| 4.16 | IUPAC digitized pKa | -1 » -2 |
| 4.16 | AttenGpKa training set | -1 » -2 |
| 7.66 | IUPAC digitized pKa | -2 » -3 |
| 7.66 | AttenGpKa training set | -2 » -3 |