Molecule ID: SAMPL8-8

SMILES: COC(=O)c1cn2cccc(C(F)(F)F)c2n1

InChI: InChI=1S/C10H7F3N2O2/c1-17-9(16)7-5-15-4-2-3-6(8(15)14-7)10(11,12)13/h2-5H,1H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.78 SAMPL8 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization