Molecule ID: SAMPL8-7

SMILES: Nc1nc2ccc(Br)cc2n1CC1(O)CCOCC1

InChI: InChI=1S/C13H16BrN3O2/c14-9-1-2-10-11(7-9)17(12(15)16-10)8-13(18)3-5-19-6-4-13/h1-2,7,18H,3-6,8H2,(H2,15,16)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization