Molecule ID: mol4245
SMILES: Cc1nonc1NS(=O)(=O)c1ccc(N)cc1
InChI: InChI=1S/C9H10N4O3S/c1-6-9(12-16-11-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.90 | IUPAC digitized pKa | 1 » 0 |
| 1.90 | AttenGpKa training set | 1 » 0 |
| 4.00 | Datawarrior | 0 » -1 |
| 4.00 | OCHEM | 0 » -1 |
| 4.10 | IUPAC digitized pKa | 0 » -1 |
| 4.10 | AttenGpKa training set | 0 » -1 |