Molecule ID: mol22656
SMILES: O=C(O)CN(CC(=O)O)c1ccccc1S(=O)(=O)O
InChI: InChI=1S/C10H11NO7S/c12-9(13)5-11(6-10(14)15)7-3-1-2-4-8(7)19(16,17)18/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.40 | AttenGpKa training set | -1 » -2 |
| 6.29 | AttenGpKa training set | -2 » -3 |