Molecule ID: mol11591

SMILES: S=c1[nH]c2cc3c(cc2[nH]1)CCCC3

InChI: InChI=1S/C11H12N2S/c14-11-12-9-5-7-3-1-2-4-8(7)6-10(9)13-11/h5-6H,1-4H2,(H2,12,13,14)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization