Molecule ID: mol24288
SMILES: CNCC(O)c1ccc(O)c(O)c1
InChI: InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.50 | OCHEM | 1 » 0 |
| 8.55 | AttenGpKa training set | 1 » 0 |
| 9.95 | QSARToolbox | 0 » -1 |
| 10.02 | AttenGpKa training set | 0 » -1 |
| 10.50 | OCHEM | 0 » -1 |
| 10.50 | OCHEM | 0 » -1 |