Molecule ID: mol3313
SMILES: CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChI: InChI=1S/C8H10N2O3S/c1-6(11)10-7-2-4-8(5-3-7)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.86 | AttenGpKa training set | 0 » -1 |
| 10.02 | Datawarrior | 0 » -1 |
| 10.02 | OCHEM | 0 » -1 |
| 10.02 | QSARToolbox | 0 » -1 |
| 10.40 | AttenGpKa training set | 0 » -1 |