Molecule ID: mol16429

SMILES: CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1

InChI: InChI=1S/C17H18FN3O3/c1-17(19)7-20(8-17)14-5-13-10(4-12(14)18)15(22)11(16(23)24)6-21(13)9-2-3-9/h4-6,9H,2-3,7-8,19H2,1H3,(H,23,24)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization