Molecule ID: mol16421

SMILES: C[C@H]1[C@H](N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl

InChI: InChI=1S/C17H17ClFN3O3/c1-7-12(20)6-21(7)15-11(19)4-9-14(13(15)18)22(8-2-3-8)5-10(16(9)23)17(24)25/h4-5,7-8,12H,2-3,6,20H2,1H3,(H,24,25)/t7-,12+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization