Molecule ID: mol30919
SMILES: O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2O)c(O)c1
InChI: InChI=1S/C12H10N2O6S/c15-7-1-3-9(11(16)5-7)13-14-10-4-2-8(6-12(10)17)21(18,19)20/h1-6,15-17H,(H,18,19,20)/b14-13+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.33 | AttenGpKa training set | 1 » 0 |
| 0.17 | AttenGpKa training set | 1 » 0 |
| 6.62 | AttenGpKa training set | -1 » -2 |
| 13.40 | AttenGpKa training set | -3 » -4 |