Molecule ID: mol24925
SMILES: O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)cc1
InChI: InChI=1S/C12H10N2O5S/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)/b14-13+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.31 | AttenGpKa training set | 2 » 1 |
| 1.53 | AttenGpKa training set | 0 » -1 |
| 7.16 | AttenGpKa training set | -1 » -2 |
| 12.84 | AttenGpKa training set | -2 » -3 |