Molecule ID: mol17406

SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1

InChI: InChI=1S/C22H24ClFN6O2/c1-29-10-22(11-29,21(25)31)30(2)9-13-7-14-17(8-18(13)32-3)26-12-27-20(14)28-16-6-4-5-15(23)19(16)24/h4-8,12H,9-11H2,1-3H3,(H2,25,31)(H,26,27,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization