Molecule ID: mol4221
SMILES: Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1
InChI: InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-5-6-12-7-13-10/h1-7H,11H2,(H,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.30 | IUPAC digitized pKa | 2 » 1 |
| 1.30 | Datawarrior | 2 » 1 |
| 1.30 | OCHEM | 2 » 1 |
| 1.30 | AttenGpKa training set | 2 » 1 |
| 3.34 | IUPAC digitized pKa | 1 » 0 |
| 3.34 | AttenGpKa training set | 1 » 0 |
| 6.17 | IUPAC digitized pKa | 0 » -1 |
| 6.17 | Datawarrior | 0 » -1 |
| 6.17 | AttenGpKa training set | 0 » -1 |
| 6.17 | OCHEM | 0 » -1 |