Molecule ID: mol4487

SMILES: Cc1nc2cccc(N)c2n1C

InChI: InChI=1S/C9H11N3/c1-6-11-8-5-3-4-7(10)9(8)12(6)2/h3-5H,10H2,1-2H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.35 IUPAC digitized pKa 2 » 1
2.35 Datawarrior 2 » 1
2.35 AttenGpKa training set 2 » 1
6.66 OCHEM 1 » 0
6.66 IUPAC digitized pKa 1 » 0
6.66 Datawarrior 1 » 0
6.66 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization