Molecule ID: mol25641
SMILES: CCC[C@H]1CC(c2cnc[nH]2)CC[C@@H]1OC(=O)/C=C/c1ccccc1
InChI: InChI=1S/C21H26N2O2/c1-2-6-18-13-17(19-14-22-15-23-19)10-11-20(18)25-21(24)12-9-16-7-4-3-5-8-16/h3-5,7-9,12,14-15,17-18,20H,2,6,10-11,13H2,1H3,(H,22,23)/b12-9+/t17?,18-,20-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.80 | AttenGpKa training set | 1 » 0 |