Molecule ID: mol5049

SMILES: Clc1nc2ccc3c(c2[nH]1)CCCC3

InChI: InChI=1S/C11H11ClN2/c12-11-13-9-6-5-7-3-1-2-4-8(7)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
2.54 IUPAC digitized pKa 1 » 0
2.54 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization