Molecule ID: mol17037
SMILES: CCc1c(O)c(=O)ccn1CCN1CCCCC1
InChI: InChI=1S/C14H22N2O2/c1-2-12-14(18)13(17)6-9-16(12)11-10-15-7-4-3-5-8-15/h6,9,18H,2-5,7-8,10-11H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.73 | Baltruschat ChEMBL | 2 » 1 |
| 2.74 | Baltruschat ChEMBL | 2 » 1 |
| 7.34 | Baltruschat ChEMBL | 1 » 0 |
| 7.38 | Baltruschat ChEMBL | 1 » 0 |
| 9.67 | Baltruschat ChEMBL | 0 » -1 |
| 9.70 | Baltruschat ChEMBL | 0 » -1 |