Molecule ID: mol2680
SMILES: O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2N1
InChI: InChI=1S/C24H25ClFN5O2/c25-20-12-29-21-7-1-14(26)9-19(21)18(20)6-4-15-2-3-16(10-27-15)28-11-17-5-8-22-24(30-17)31-23(32)13-33-22/h1,5,7-9,12,15-16,27-28H,2-4,6,10-11,13H2,(H,30,31,32)/t15-,16+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.40 | Manchester | 2 » 1 |
| 9.10 | Manchester | 0 » -1 |