Molecule ID: SAMPL8-17

SMILES: Nc1nc2ccc(Br)cc2n1CC1(CO)CCOCC1

InChI: InChI=1S/C14H18BrN3O2/c15-10-1-2-11-12(7-10)18(13(16)17-11)8-14(9-19)3-5-20-6-4-14/h1-2,7,19H,3-6,8-9H2,(H2,16,17)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization