Molecule ID: mol11916
SMILES: O=C(O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChI: InChI=1S/C13H11NO4S/c15-13(16)10-6-8-11(9-7-10)14-19(17,18)12-4-2-1-3-5-12/h1-9,14H,(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.75 | IUPAC digitized pKa | -1 » -2 |
| 7.75 | Datawarrior | -1 » -2 |
| 7.75 | OCHEM | -1 » -2 |
| 7.75 | QSARToolbox | -1 » -2 |
| 7.75 | AttenGpKa training set | -1 » -2 |