Molecule ID: mol16338
SMILES: CN1CCCC/C1=N\c1ccc2c(c1)[C@@H](NC(=O)c1ccc(Br)cc1)[C@H](O)C2
InChI: InChI=1S/C22H24BrN3O2/c1-26-11-3-2-4-20(26)24-17-10-7-15-12-19(27)21(18(15)13-17)25-22(28)14-5-8-16(23)9-6-14/h5-10,13,19,21,27H,2-4,11-12H2,1H3,(H,25,28)/b24-20+/t19-,21-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.90 | Baltruschat ChEMBL | 1 » 0 |