Molecule ID: mol30083
SMILES: CN1CC2C[C@@H]3[C@H](C[C@@H](CNC(=O)c4cncc(Br)c4)CN3C)c3cccc1c32
InChI: InChI=1S/C23H27BrN4O/c1-27-12-14(9-26-23(29)15-7-17(24)11-25-10-15)6-19-18-4-3-5-20-22(18)16(8-21(19)27)13-28(20)2/h3-5,7,10-11,14,16,19,21H,6,8-9,12-13H2,1-2H3,(H,26,29)/t14-,16?,19+,21+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.94 | AttenGpKa training set | 1 » 0 |