Molecule ID: mol15714

SMILES: NCCC[n+]1cc(Br)c2ccccc2c1

InChI: InChI=1S/C12H14BrN2/c13-12-9-15(7-3-6-14)8-10-4-1-2-5-11(10)12/h1-2,4-5,8-9H,3,6-7,14H2/q+1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.87 QSARToolbox 2 » 1
9.53 OCHEM 2 » 1
9.53 Datawarrior 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization