Molecule ID: mol2683
SMILES: N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1
InChI: InChI=1S/C24H24ClN7O2/c25-19-12-29-20-7-4-15(9-26)30-23(20)18(19)6-3-14-1-2-16(10-27-14)28-11-17-5-8-21-24(31-17)32-22(33)13-34-21/h4-5,7-8,12,14,16,27-28H,1-3,6,10-11,13H2,(H,31,32,33)/t14-,16+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.50 | Manchester | 2 » 1 |
| 9.10 | Manchester | 0 » -1 |