Molecule ID: mol9917
SMILES: O=C(O)CN(CCS)CC(=O)O
InChI: InChI=1S/C6H11NO4S/c8-5(9)3-7(1-2-12)4-6(10)11/h12H,1-4H2,(H,8,9)(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.14 | IUPAC digitized pKa | 0 » -1 |
| 2.14 | AttenGpKa training set | 0 » -1 |
| 2.14 | QSARToolbox | 0 » -1 |
| 8.17 | IUPAC digitized pKa | -1 » -2 |
| 8.17 | AttenGpKa training set | -1 » -2 |
| 8.17 | QSARToolbox | -1 » -2 |
| 10.79 | IUPAC digitized pKa | -2 » -3 |
| 10.79 | AttenGpKa training set | -2 » -3 |