Molecule ID: mol18971

SMILES: CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12

InChI: InChI=1S/C24H27ClN4O5/c1-15(2)34-20-12-16(31-10-7-29-5-8-30-9-6-29)11-18-21(20)24(27-13-26-18)28-22-17(25)3-4-19-23(22)33-14-32-19/h3-4,11-13,15H,5-10,14H2,1-2H3,(H,26,27,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization