Molecule ID: mol19901

SMILES: CC(C)NCC(O)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1

InChI: InChI=1S/C19H23N3O2S/c1-13(2)20-10-15(23)12-24-16-7-5-14(6-8-16)19-21-11-17(22-19)18-4-3-9-25-18/h3-9,11,13,15,20,23H,10,12H2,1-2H3,(H,21,22)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.90 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization