Molecule ID: mol16420

SMILES: CNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1

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

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization