Molecule ID: mol22625
SMILES: Cc1ccc(N(CC(=O)O)CC(=O)O)cc1
InChI: InChI=1S/C11H13NO4/c1-8-2-4-9(5-3-8)12(6-10(13)14)7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.30 | AttenGpKa training set | 1 » 0 |
| 2.21 | AttenGpKa training set | 0 » -1 |
| 5.24 | AttenGpKa training set | -1 » -2 |