Molecule ID: mol29396
SMILES: O=C(O)[C@@H]1CC(O)CN1
InChI: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.87 | AttenGpKa training set | 1 » 0 |
| 9.55 | QSARToolbox | 0 » -1 |
| 9.60 | QSARToolbox | 0 » -1 |
| 9.70 | AttenGpKa training set | 0 » -1 |