Molecule ID: mol4254
SMILES: Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
InChI: InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)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 |
|---|---|---|
| 1.86 | AttenGpKa training set | 1 » 0 |
| 2.19 | Datawarrior | 1 » 0 |
| 2.19 | OCHEM | 1 » 0 |
| 2.20 | IUPAC digitized pKa | 1 » 0 |
| 5.22 | Baltruschat ChEMBL | 0 » -1 |
| 5.29 | AttenGpKa training set | 0 » -1 |
| 5.45 | IUPAC digitized pKa | 0 » -1 |
| 5.46 | Datawarrior | 0 » -1 |
| 5.46 | OCHEM | 0 » -1 |