Molecule ID: mol138
SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2
InChI: InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.21 | Hunt | 1 » 0 |
| 8.32 | OCHEM | 1 » 0 |
| 8.32 | Baltruschat ChEMBL | 1 » 0 |
| 8.32 | Settimo | 1 » 0 |
| 8.32 | Settimo | 1 » 0 |
| 8.62 | OCHEM | 1 » 0 |