Molecule ID: mol2609

SMILES: Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(Br)c4)c(F)c3)C(=O)O2)nn1

InChI: InChI=1S/C16H14BrFN6O2/c1-10-5-23(21-20-10)6-12-7-24(16(25)26-12)11-2-3-14(13(18)4-11)22-8-15(17)19-9-22/h2-5,8-9,12H,6-7H2,1H3/t12-/m0/s1

Experimental Macro pKa Values

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