Molecule ID: mol17656

SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1

InChI: InChI=1S/C43H45ClF3N7O6S3/c44-33-12-10-31(11-13-33)37-9-5-4-6-32(37)29-53-20-22-54(23-21-53)41-17-16-39(49-50-41)42(55)51-63(58,59)36-14-15-38(40(28-36)62(56,57)43(45,46)47)48-34(18-19-52-24-26-60-27-25-52)30-61-35-7-2-1-3-8-35/h1-17,28,34,48H,18-27,29-30H2,(H,51,55)/t34-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.60 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization