Molecule ID: mol6921

SMILES: c1ccc(-c2cc[nH]n2)cc1

InChI: InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization