Molecule ID: mol3998
SMILES: Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1
InChI: InChI=1S/C10H10N4O2S/c11-8-1-3-9(4-2-8)17(15,16)14-10-7-12-5-6-13-10/h1-7H,11H2,(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.77 | Datawarrior | 1 » 0 |
| 1.77 | OCHEM | 1 » 0 |
| 1.78 | IUPAC digitized pKa | 1 » 0 |
| 1.78 | AttenGpKa training set | 1 » 0 |
| 6.04 | IUPAC digitized pKa | 0 » -1 |
| 6.04 | Datawarrior | 0 » -1 |
| 6.04 | OCHEM | 0 » -1 |
| 6.04 | AttenGpKa training set | 0 » -1 |
| 6.40 | QSARToolbox | 0 » -1 |