Molecule ID: mol15412
SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5
InChI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.20 | QSARToolbox | 1 » 0 |
| 7.97 | Datawarrior | 1 » 0 |
| 8.15 | QSARToolbox | 1 » 0 |
| 8.15 | AttenGpKa training set | 1 » 0 |