Molecule ID: mol17029
SMILES: O=c1ccn(CCN2CCCCC2)c(CO)c1O
InChI: InChI=1S/C13H20N2O3/c16-10-11-13(18)12(17)4-7-15(11)9-8-14-5-2-1-3-6-14/h4,7,16,18H,1-3,5-6,8-10H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.20 | Baltruschat ChEMBL | 2 » 1 |
| 2.25 | Baltruschat ChEMBL | 2 » 1 |
| 7.35 | Baltruschat ChEMBL | 1 » 0 |
| 7.43 | Baltruschat ChEMBL | 1 » 0 |
| 9.24 | Baltruschat ChEMBL | 0 » -1 |
| 9.28 | Baltruschat ChEMBL | 0 » -1 |