Molecule ID: mol16418

SMILES: CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1

InChI: InChI=1S/C18H19F2N3O3/c1-18(21-2)7-22(8-18)15-12(19)5-10-14(13(15)20)23(9-3-4-9)6-11(16(10)24)17(25)26/h5-6,9,21H,3-4,7-8H2,1-2H3,(H,25,26)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.26 Baltruschat ChEMBL 1 » 0
8.58 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization