Molecule ID: mol16408

SMILES: CN[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)[C@@H]1C

InChI: InChI=1S/C18H19F2N3O3/c1-8-13(21-2)7-22(8)16-12(19)5-10-15(14(16)20)23(9-3-4-9)6-11(17(10)24)18(25)26/h5-6,8-9,13,21H,3-4,7H2,1-2H3,(H,25,26)/t8-,13+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization