Molecule ID: mol16409

SMILES: C[C@@H]1[C@@H](N(C)C)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1

InChI: InChI=1S/C19H22FN3O3/c1-10-17(21(2)3)9-22(10)16-7-15-12(6-14(16)20)18(24)13(19(25)26)8-23(15)11-4-5-11/h6-8,10-11,17H,4-5,9H2,1-3H3,(H,25,26)/t10-,17+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization