Molecule ID: mol16299
SMILES: C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19+,20-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.60 | Baltruschat ChEMBL | 2 » 1 |
| 3.10 | Baltruschat ChEMBL | 2 » 1 |
| 8.50 | Baltruschat ChEMBL | 1 » 0 |
| 8.80 | Baltruschat ChEMBL | 1 » 0 |
| 8.80 | Baltruschat ChEMBL | 1 » 0 |
| 9.13 | Baltruschat ChEMBL | 1 » 0 |