Molecule ID: mol1345

SMILES: CNc1nccc(Cl)n1

InChI: InChI=1S/C5H6ClN3/c1-7-5-8-3-2-4(6)9-5/h2-3H,1H3,(H,7,8,9)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.59 IUPAC digitized pKa 1 » 0
2.59 Hunt 1 » 0
2.59 AttenGpKa training set 1 » 0
2.63 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization