Molecule ID: mol22638
SMILES: O=C(O)CN(CC(=O)O)c1ccc(C(=O)O)cc1
InChI: InChI=1S/C11H11NO6/c13-9(14)5-12(6-10(15)16)8-3-1-7(2-4-8)11(17)18/h1-4H,5-6H2,(H,13,14)(H,15,16)(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.31 | QSARToolbox | 0 » -1 |
| 2.31 | AttenGpKa training set | 0 » -1 |
| 4.28 | AttenGpKa training set | -1 » -2 |
| 5.20 | AttenGpKa training set | -2 » -3 |