Molecule ID: mol18968

SMILES: COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1

InChI: InChI=1S/C22H23ClN4O4/c1-27-7-5-13(6-8-27)31-18-10-14(28-2)9-16-19(18)22(25-11-24-16)26-20-15(23)3-4-17-21(20)30-12-29-17/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,24,25,26)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization