Molecule ID: mol10973
SMILES: O=C(O)CSc1ccccc1C(=O)O
InChI: InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.93 | IUPAC digitized pKa | 0 » -1 |
| 3.01 | IUPAC digitized pKa | 0 » -1 |
| 3.01 | AttenGpKa training set | 0 » -1 |
| 3.99 | IUPAC digitized pKa | -1 » -2 |
| 3.99 | AttenGpKa training set | -1 » -2 |
| 3.99 | QSARToolbox | -1 » -2 |
| 3.99 | QSARToolbox | -1 » -2 |
| 4.01 | IUPAC digitized pKa | -1 » -2 |