Molecule ID: mol12
SMILES: O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChI: InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | OCHEM | 1 » 0 |
| 2.00 | Baltruschat ChEMBL | 1 » 0 |
| 2.35 | OCHEM | 1 » 0 |
| 2.49 | AttenGpKa training set | 1 » 0 |
| 2.65 | OCHEM | 1 » 0 |
| 2.65 | Settimo | 1 » 0 |
| 8.00 | OCHEM | -1 » -2 |
| 8.79 | AttenGpKa training set | -1 » -2 |
| 10.89 | OCHEM | -2 » -3 |
| 11.56 | AttenGpKa training set | -2 » -3 |