Molecule ID: mol32680

SMILES: CNC(=O)C=C(c1ccc2nc(N)n(C3CCCC3)c2c1)c1ccccc1F

InChI: InChI=1S/C22H23FN4O/c1-25-21(28)13-17(16-8-4-5-9-18(16)23)14-10-11-19-20(12-14)27(22(24)26-19)15-6-2-3-7-15/h4-5,8-13,15H,2-3,6-7H2,1H3,(H2,24,26)(H,25,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization