Molecule ID: mol16415

SMILES: C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1F

InChI: InChI=1S/C17H17F2N3O3/c1-7-12(20)6-21(7)15-11(18)4-9-14(13(15)19)22(8-2-3-8)5-10(16(9)23)17(24)25/h4-5,7-8,12H,2-3,6,20H2,1H3,(H,24,25)/t7-,12+/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
6.13 Baltruschat ChEMBL 1 » 0
8.35 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization