Molecule ID: mol11796
SMILES: Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChI: InChI=1S/C12H14N4O2S/c1-8-7-12(15-9(2)14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.36 | AttenGpKa training set | 2 » 1 |
| 7.48 | QSARToolbox | 0 » -1 |
| 7.49 | QSARToolbox | 0 » -1 |
| 7.49 | OCHEM | 0 » -1 |
| 7.49 | IUPAC digitized pKa | 0 » -1 |
| 7.49 | Datawarrior | 0 » -1 |
| 7.50 | AttenGpKa training set | 0 » -1 |