Molecule ID: mol16414

SMILES: CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1

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

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization