Molecule ID: mol15377
SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
InChI: InChI=1S/C13H14N4O3S/c1-9-7-8-14-13(15-9)17-21(19,20)12-5-3-11(4-6-12)16-10(2)18/h3-8H,1-2H3,(H,16,18)(H,14,15,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.90 | OCHEM | 2 » 1 |
| 0.90 | Datawarrior | 2 » 1 |
| 5.46 | Datawarrior | 0 » -1 |
| 5.46 | OCHEM | 0 » -1 |
| 5.46 | QSARToolbox | 0 » -1 |
| 13.10 | QSARToolbox | -1 » -2 |