Molecule ID: mol291
SMILES: FC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1
InChI: InChI=1S/C25H28FN5/c26-22(16-30-10-8-20(9-11-30)12-19-4-2-1-3-5-19)13-21-15-27-25-7-6-23(14-24(21)25)31-17-28-29-18-31/h1-7,14-15,17-18,20,22,27H,8-13,16H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | OCHEM | 1 » 0 |
| 8.70 | Baltruschat ChEMBL | 1 » 0 |
| 8.70 | Settimo | 1 » 0 |
| 8.70 | AttenGpKa training set | 1 » 0 |