Molecule ID: mol16431

SMILES: CN[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@@H]1C

InChI: InChI=1S/C18H20FN3O3/c1-9-14(20-2)8-21(9)16-6-15-11(5-13(16)19)17(23)12(18(24)25)7-22(15)10-3-4-10/h5-7,9-10,14,20H,3-4,8H2,1-2H3,(H,24,25)/t9-,14+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization