Molecule ID: mol822
SMILES: COc1ccc(NS(=O)(=O)c2ccccc2)cc1
InChI: InChI=1S/C13H13NO3S/c1-17-12-9-7-11(8-10-12)14-18(15,16)13-5-3-2-4-6-13/h2-10,14H,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.70 | QSARToolbox | 0 » -1 |
| 8.70 | IUPAC digitized pKa | 0 » -1 |
| 8.70 | Hunt | 0 » -1 |
| 8.80 | AttenGpKa training set | 0 » -1 |
| 8.85 | QSARToolbox | 0 » -1 |
| 8.88 | Datawarrior | 0 » -1 |
| 8.88 | OCHEM | 0 » -1 |
| 8.88 | QSARToolbox | 0 » -1 |
| 9.10 | QSARToolbox | 0 » -1 |