Molecule ID: mol11795
SMILES: Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChI: InChI=1S/C12H13N3O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,13H2,(H2,14,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.90 | AttenGpKa training set | 1 » 0 |
| 7.45 | IUPAC digitized pKa | 0 » -1 |
| 7.65 | AttenGpKa training set | 0 » -1 |
| 7.85 | OCHEM | 0 » -1 |
| 7.85 | Datawarrior | 0 » -1 |