Molecule ID: SAMPL8-21

SMILES: COc1cc(Cc2c(N)nc(N)nc2OC)cc(OC)c1O

InChI: InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)19)4-8-12(15)17-14(16)18-13(8)22-3/h5-6,19H,4H2,1-3H3,(H4,15,16,17,18)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization