Molecule ID: mol16413

SMILES: C[C@H]1[C@H](N)CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1

InChI: InChI=1S/C16H17FN4O3/c1-7-12(18)6-20(7)15-11(17)4-9-13(22)10(16(23)24)5-21(8-2-3-8)14(9)19-15/h4-5,7-8,12H,2-3,6,18H2,1H3,(H,23,24)/t7-,12+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization