Molecule ID: mol10974
SMILES: O=C(O)CSc1cccc(C(=O)O)c1
InChI: InChI=1S/C9H8O4S/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.28 | IUPAC digitized pKa | 0 » -1 |
| 3.28 | AttenGpKa training set | 0 » -1 |
| 4.15 | IUPAC digitized pKa | -1 » -2 |
| 4.15 | AttenGpKa training set | -1 » -2 |
| 4.15 | QSARToolbox | -1 » -2 |