Molecule ID: mol19662

SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1

InChI: InChI=1S/C22H23ClFN5O3/c1-31-18-10-17-14(9-19(18)32-13-5-7-29(8-6-13)11-20(25)30)22(27-12-26-17)28-16-4-2-3-15(23)21(16)24/h2-4,9-10,12-13H,5-8,11H2,1H3,(H2,25,30)(H,26,27,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization