Molecule ID: mol2660

SMILES: COc1ccc2ncc(Cl)c(CC[C@H]3CC/C(=N/Cc4ccc5c(n4)NC(=O)CO5)CN3)c2n1

InChI: InChI=1S/C24H25ClN6O3/c1-33-22-9-7-19-23(31-22)17(18(25)12-28-19)6-4-14-2-3-15(10-26-14)27-11-16-5-8-20-24(29-16)30-21(32)13-34-20/h5,7-9,12,14,26H,2-4,6,10-11,13H2,1H3,(H,29,30,32)/b27-15-/t14-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.40 Manchester 2 » 1
9.10 Manchester 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization