Molecule ID: mol19441
SMILES: O=C(O)C1CCNCC1
InChI: InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.76 | OCHEM | 1 » 0 |
| 3.80 | Baltruschat ChEMBL | 1 » 0 |
| 3.86 | AttenGpKa training set | 1 » 0 |
| 10.33 | AttenGpKa training set | 0 » -1 |
| 10.50 | Baltruschat ChEMBL | 0 » -1 |