Molecule ID: mol16200
SMILES: O=C(O)C1CCCNC1
InChI: InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.03 | OCHEM | 1 » 0 |
| 3.45 | Baltruschat ChEMBL | 1 » 0 |
| 3.45 | AttenGpKa training set | 1 » 0 |
| 3.90 | OCHEM | 1 » 0 |
| 3.90 | Baltruschat ChEMBL | 1 » 0 |
| 10.20 | AttenGpKa training set | 0 » -1 |
| 10.30 | Baltruschat ChEMBL | 0 » -1 |
| 10.32 | Baltruschat ChEMBL | 0 » -1 |