Molecule ID: mol5183
SMILES: CCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChI: InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.88 | AttenGpKa training set | 1 » 0 |
| 8.03 | Datawarrior | 1 » 0 |
| 8.08 | IUPAC digitized pKa | 1 » 0 |
| 8.20 | QSARToolbox | 1 » 0 |