Molecule ID: mol17038
SMILES: Cc1c(O)c(=O)ccn1CCN1CCCCC1
InChI: InChI=1S/C13H20N2O2/c1-11-13(17)12(16)5-8-15(11)10-9-14-6-3-2-4-7-14/h5,8,17H,2-4,6-7,9-10H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.77 | Baltruschat ChEMBL | 2 » 1 |
| 2.88 | Baltruschat ChEMBL | 2 » 1 |
| 7.42 | Baltruschat ChEMBL | 1 » 0 |
| 7.47 | Baltruschat ChEMBL | 1 » 0 |
| 9.63 | Baltruschat ChEMBL | 0 » -1 |
| 9.71 | Baltruschat ChEMBL | 0 » -1 |