Molecule ID: mol25818

SMILES: Nc1nc(O)ncc1NC(=O)C(F)(F)F

InChI: InChI=1S/C6H5F3N4O2/c7-6(8,9)4(14)12-2-1-11-5(15)13-3(2)10/h1H,(H,12,14)(H3,10,11,13,15)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.19 AttenGpKa training set 1 » 0
7.58 AttenGpKa training set 0 » -1
12.77 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization