Molecule ID: mol561

SMILES: Cc1ccc(S(=O)(=O)NC(=O)N2CCC(N3CCC(Oc4ccc(Cl)c(C)c4Cl)CC3)CC2)cc1

InChI: InChI=1S/C25H31Cl2N3O4S/c1-17-3-5-21(6-4-17)35(32,33)28-25(31)30-13-9-19(10-14-30)29-15-11-20(12-16-29)34-23-8-7-22(26)18(2)24(23)27/h3-8,19-20H,9-16H2,1-2H3,(H,28,31)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.20 Hunt 2 » 1
3.20 Hunt 2 » 1
8.70 Hunt 0 » -1
8.70 Hunt 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization