Molecule ID: mol16430

SMILES: NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1

InChI: InChI=1S/C16H15F2N3O3/c17-11-3-9-13(12(18)14(11)20-4-7(19)5-20)21(8-1-2-8)6-10(15(9)22)16(23)24/h3,6-8H,1-2,4-5,19H2,(H,23,24)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization