Molecule ID: mol20622
SMILES: Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1Br
InChI: InChI=1S/C22H21BrN2O3/c1-14-20(23)6-4-17(25-14)13-27-18-5-7-21-19(10-18)22(26)16(12-28-21)9-15-3-2-8-24-11-15/h2-8,10-11,16,22,26H,9,12-13H2,1H3/t16-,22-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.55 | Baltruschat ChEMBL | 2 » 1 |