Molecule ID: SAMPL8-19

SMILES: COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1

InChI: InChI=1S/C19H18N6O2S/c1-25-15-6-4-3-5-14(15)23-16(25)11-28-19-22-10-13(17(26)24-19)7-12-8-20-18(27-2)21-9-12/h3-6,8-10H,7,11H2,1-2H3,(H,22,24,26)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.93 SAMPL8 1 » 0
6.99 SAMPL8 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization