Molecule ID: mol45

SMILES: NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12

InChI: InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.90 Settimo 1 » 0
8.11 Settimo 0 » -1
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Charge States and Microspecies Visualization