Molecule ID: mol15599

SMILES: CNC(=O)C=C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F

InChI: InChI=1S/C20H20F2N4O/c1-11(2)26-17-9-12(7-8-16(17)25-20(26)23)14(10-18(27)24-3)13-5-4-6-15(21)19(13)22/h4-11H,1-3H3,(H2,23,25)(H,24,27)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.69 Datawarrior 1 » 0
6.69 QSARToolbox 1 » 0
6.69 OCHEM 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization