Molecule ID: mol15674
SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChI: InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.73 | AttenGpKa training set | 1 » 0 |
| 7.83 | QSARToolbox | 1 » 0 |
| 7.83 | Datawarrior | 1 » 0 |
| 9.36 | AttenGpKa training set | 0 » -1 |