Molecule ID: mol17042
SMILES: CCc1c(O)c(=O)ccn1CCCn1ccnc1
InChI: InChI=1S/C13H17N3O2/c1-2-11-13(18)12(17)4-8-16(11)7-3-6-15-9-5-14-10-15/h4-5,8-10,18H,2-3,6-7H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.09 | Baltruschat ChEMBL | 2 » 1 |
| 3.15 | Baltruschat ChEMBL | 2 » 1 |
| 6.47 | Baltruschat ChEMBL | 1 » 0 |
| 6.55 | Baltruschat ChEMBL | 1 » 0 |
| 9.66 | Baltruschat ChEMBL | 0 » -1 |
| 9.71 | Baltruschat ChEMBL | 0 » -1 |