Molecule ID: mol5057

SMILES: Clc1nc2cc3c(cc2[nH]1)CCCC3

InChI: InChI=1S/C11H11ClN2/c12-11-13-9-5-7-3-1-2-4-8(7)6-10(9)14-11/h5-6H,1-4H2,(H,13,14)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization