Molecule ID: SM21

SMILES: Fc1cnc(Nc2cccc(Br)c2)nc1Nc1cccc(Br)c1

InChI: InChI=1S/C16H11Br2FN4/c17-10-3-1-5-12(7-10)21-15-14(19)9-20-16(23-15)22-13-6-2-4-11(18)8-13/h1-9H,(H2,20,21,22,23)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization