Molecule ID: mol19664

SMILES: COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(CC(N)=O)CC1

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