Molecule ID: mol16480

SMILES: CN1CCN(c2nc(NC3CCN(Cc4ccccc4)CC3)c3ccsc3n2)CC1

InChI: InChI=1S/C23H30N6S/c1-27-12-14-29(15-13-27)23-25-21(20-9-16-30-22(20)26-23)24-19-7-10-28(11-8-19)17-18-5-3-2-4-6-18/h2-6,9,16,19H,7-8,10-15,17H2,1H3,(H,24,25,26)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.35 Baltruschat ChEMBL 3 » 2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization