Molecule ID: mol18410

SMILES: CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1

InChI: InChI=1S/C29H30F2N6O2S/c1-35-7-9-37(10-8-35)28-6-5-20(17-33-28)27-18-32-26-4-2-3-22(29(26)34-27)21-15-24(30)23(25(31)16-21)19-36-11-13-40(38,39)14-12-36/h2-6,15-18H,7-14,19H2,1H3

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