Molecule ID: SAMPL8-20

SMILES: Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12

InChI: InChI=1S/C12H9ClN4/c13-9-6-8-11(14)16-17-12(8)15-10(9)7-4-2-1-3-5-7/h1-6H,(H3,14,15,16,17)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization