Molecule ID: mol21088
SMILES: CCc1c(O)c(=O)ccn1CC
InChI: InChI=1S/C9H13NO2/c1-3-7-9(12)8(11)5-6-10(7)4-2/h5-6,12H,3-4H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.81 | Baltruschat ChEMBL | 1 » 0 |
| 9.93 | Baltruschat ChEMBL | 0 » -1 |
| 9.93 | AttenGpKa training set | 0 » -1 |