Molecule ID: mol29408
SMILES: O=C(O)CN(CCS(=O)(=O)O)CC(=O)O
InChI: InChI=1S/C6H11NO7S/c8-5(9)3-7(4-6(10)11)1-2-15(12,13)14/h1-4H2,(H,8,9)(H,10,11)(H,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.92 | AttenGpKa training set | 0 » -1 |
| 2.28 | AttenGpKa training set | -1 » -2 |
| 8.16 | AttenGpKa training set | -2 » -3 |