Molecule ID: SAMPL8-9

SMILES: Nc1nc2ccc(Br)cc2n1CC1(O)CCCCC1

InChI: InChI=1S/C14H18BrN3O/c15-10-4-5-11-12(8-10)18(13(16)17-11)9-14(19)6-2-1-3-7-14/h4-5,8,19H,1-3,6-7,9H2,(H2,16,17)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.08 SAMPL8 1 » 0
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Charge States and Microspecies Visualization