Molecule ID: mol31819
SMILES: COc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(CCC#N)CC[C@@]341
InChI: InChI=1S/C20H22N2O3/c1-24-16-6-3-12-11-14-13-4-5-15(23)19-20(13,17(12)18(16)25-19)7-10-22(14)9-2-8-21/h3-6,13-15,19,23H,2,7,9-11H2,1H3/t13?,14-,15+,19+,20+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.68 | OCHEM | 1 » 0 |
| 5.68 | OCHEM | 1 » 0 |