Molecule ID: mol9612
SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
InChI: InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.06 | IUPAC digitized pKa | 0 » -1 |
| 0.90 | AttenGpKa training set | 0 » -1 |
| 1.74 | IUPAC digitized pKa | 0 » -1 |
| 4.23 | IUPAC digitized pKa | -1 » -2 |
| 4.54 | AttenGpKa training set | -1 » -2 |
| 4.86 | IUPAC digitized pKa | -1 » -2 |