Molecule ID: mol19996
SMILES: CC(C)c1cccc(CN[C@H]2COC[C@@H](Cc3ccc(O)c(Br)c3)[C@@H]2O)c1
InChI: InChI=1S/C22H28BrNO3/c1-14(2)17-5-3-4-16(9-17)11-24-20-13-27-12-18(22(20)26)8-15-6-7-21(25)19(23)10-15/h3-7,9-10,14,18,20,22,24-26H,8,11-13H2,1-2H3/t18-,20+,22+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.10 | Baltruschat ChEMBL | 1 » 0 |