Molecule ID: mol10808
SMILES: O=C(O)CSCCN(CC(=O)O)CC(=O)O
InChI: InChI=1S/C8H13NO6S/c10-6(11)3-9(4-7(12)13)1-2-16-5-8(14)15/h1-5H2,(H,10,11)(H,12,13)(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.02 | IUPAC digitized pKa | 1 » 0 |
| 2.30 | QSARToolbox | 0 » -1 |
| 3.23 | IUPAC digitized pKa | -1 » -2 |
| 9.00 | IUPAC digitized pKa | -2 » -3 |