Molecule ID: SM13

SMILES: COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC

InChI: InChI=1S/C17H17N3O2/c1-11-5-4-6-12(7-11)20-17-13-8-15(21-2)16(22-3)9-14(13)18-10-19-17/h4-10H,1-3H3,(H,18,19,20)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.77 SAMPL6 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization