Molecule ID: mol17040
SMILES: CCc1c(O)c(=O)ccn1CCN(C)C
InChI: InChI=1S/C11H18N2O2/c1-4-9-11(15)10(14)5-6-13(9)8-7-12(2)3/h5-6,15H,4,7-8H2,1-3H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.62 | Baltruschat ChEMBL | 2 » 1 |
| 2.68 | Baltruschat ChEMBL | 2 » 1 |
| 6.88 | Baltruschat ChEMBL | 1 » 0 |
| 7.16 | Baltruschat ChEMBL | 1 » 0 |
| 9.58 | Baltruschat ChEMBL | 0 » -1 |
| 9.66 | Baltruschat ChEMBL | 0 » -1 |