Molecule ID: mol3
SMILES: CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
InChI: InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.21 | OCHEM | 1 » 0 |
| 2.21 | OCHEM | 1 » 0 |
| 2.21 | Settimo | 1 » 0 |
| 2.21 | QSARToolbox | 1 » 0 |
| 2.25 | AttenGpKa training set | 1 » 0 |
| 8.94 | OCHEM | 0 » -1 |
| 9.00 | AttenGpKa training set | 0 » -1 |
| 10.11 | OCHEM | -1 » -2 |
| 10.35 | AttenGpKa training set | -1 » -2 |
| 12.60 | AttenGpKa training set | -2 » -3 |
| 12.66 | OCHEM | -2 » -3 |