Molecule ID: SAMPL8-18

SMILES: COc1ccc(Nc2nc(Cl)nc3ccccc23)cc1OC

InChI: InChI=1S/C16H14ClN3O2/c1-21-13-8-7-10(9-14(13)22-2)18-15-11-5-3-4-6-12(11)19-16(17)20-15/h3-9H,1-2H3,(H,18,19,20)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.72 SAMPL8 1 » 0
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Charge States and Microspecies Visualization