Molecule ID: mol26544

SMILES: CCN(CC)c1ccc(-c2nc3ccccc3s2)c(O)c1

InChI: InChI=1S/C17H18N2OS/c1-3-19(4-2)12-9-10-13(15(20)11-12)17-18-14-7-5-6-8-16(14)21-17/h5-11,20H,3-4H2,1-2H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization