Molecule ID: SAMPL8-12

SMILES: Cc1ccc(Cc2cnc(N)nc2N2CCOCC2)cc1

InChI: InChI=1S/C16H20N4O/c1-12-2-4-13(5-3-12)10-14-11-18-16(17)19-15(14)20-6-8-21-9-7-20/h2-5,11H,6-10H2,1H3,(H2,17,18,19)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.98 SAMPL8 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization