Molecule ID: mol17658
SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1
InChI: InChI=1S/C42H44ClF3N6O6S4/c43-32-12-10-30(11-13-32)36-9-5-4-6-31(36)27-51-18-20-52(21-19-51)41-48-38(29-60-41)40(53)49-62(56,57)35-14-15-37(39(26-35)61(54,55)42(44,45)46)47-33(16-17-50-22-24-58-25-23-50)28-59-34-7-2-1-3-8-34/h1-15,26,29,33,47H,16-25,27-28H2,(H,49,53)/t33-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.60 | Baltruschat ChEMBL | 2 » 1 |