Molecule ID: mol5221
SMILES: OCC1=CCN2CC[C@@H](O)[C@@H]12
InChI: InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.88 | IUPAC digitized pKa | 1 » 0 |
| 8.92 | Datawarrior | 1 » 0 |
| 8.92 | QSARToolbox | 1 » 0 |
| 8.94 | AttenGpKa training set | 1 » 0 |