Molecule ID: mol21418

SMILES: c1ccc(-c2nnc(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)cc1

InChI: InChI=1S/C21H21N5OS/c1-2-6-16(7-3-1)21-24-23-19(27-21)14-25-10-12-26(13-11-25)15-20-22-17-8-4-5-9-18(17)28-20/h1-9H,10-15H2

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization