Molecule ID: mol4922

SMILES: Cn1ncc2c(N)nc(Cl)nc21

InChI: InChI=1S/C6H6ClN5/c1-12-5-3(2-9-12)4(8)10-6(7)11-5/h2H,1H3,(H2,8,10,11)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.65 IUPAC digitized pKa 1 » 0
2.69 Datawarrior 1 » 0
2.69 QSARToolbox 1 » 0
2.69 OCHEM 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization