Molecule ID: mol5060

SMILES: CCc1nc2cc3c(cc2[nH]1)CCCC3

InChI: InChI=1S/C13H16N2/c1-2-13-14-11-7-9-5-3-4-6-10(9)8-12(11)15-13/h7-8H,2-6H2,1H3,(H,14,15)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.54 AttenGpKa training set 1 » 0
6.60 IUPAC digitized pKa 1 » 0
6.64 QSARToolbox 1 » 0
6.64 OCHEM 1 » 0
6.64 Datawarrior 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization