Molecule ID: mol16069

SMILES: CCNC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1

InChI: InChI=1S/C18H20FN3O3/c1-2-20-10-7-21(8-10)16-6-15-12(5-14(16)19)17(23)13(18(24)25)9-22(15)11-3-4-11/h5-6,9-11,20H,2-4,7-8H2,1H3,(H,24,25)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization