Molecule ID: mol10092
SMILES: Cc1c([N+](=O)[O-])c(O)c([N+](=O)[O-])c(O)c1[N+](=O)[O-]
InChI: InChI=1S/C7H5N3O8/c1-2-3(8(13)14)6(11)5(10(17)18)7(12)4(2)9(15)16/h11-12H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.17 | IUPAC digitized pKa | 0 » -1 |
| 1.17 | AttenGpKa training set | 0 » -1 |
| 5.04 | IUPAC digitized pKa | -1 » -2 |
| 5.04 | AttenGpKa training set | -1 » -2 |