Molecule ID: mol19668

SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1

InChI: InChI=1S/C21H22ClFN4O2/c1-27-7-5-14(6-8-27)29-20-10-15-18(11-19(20)28-2)24-12-25-21(15)26-13-3-4-17(23)16(22)9-13/h3-4,9-12,14H,5-8H2,1-2H3,(H,24,25,26)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization