Molecule ID: mol26138

SMILES: CCCC/C(=C\c1ccc2cccnc2c1O)CC

InChI: InChI=1S/C17H21NO/c1-3-5-7-13(4-2)12-15-10-9-14-8-6-11-18-16(14)17(15)19/h6,8-12,19H,3-5,7H2,1-2H3/b13-12-

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.67 AttenGpKa training set 1 » 0
11.53 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization