Molecule ID: mol4102
SMILES: Nc1ccc(S(=O)(=O)Nc2nccc(N)n2)cc1
InChI: InChI=1S/C10H11N5O2S/c11-7-1-3-8(4-2-7)18(16,17)15-10-13-6-5-9(12)14-10/h1-6H,11H2,(H3,12,13,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.13 | IUPAC digitized pKa | 1 » 0 |
| 3.13 | AttenGpKa training set | 1 » 0 |
| 9.44 | OCHEM | 0 » -1 |
| 9.44 | IUPAC digitized pKa | 0 » -1 |
| 9.44 | Datawarrior | 0 » -1 |
| 9.44 | AttenGpKa training set | 0 » -1 |