Molecule ID: mol2681

SMILES: COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)O)c2n1

InChI: InChI=1S/C27H29ClF2N4O3/c1-37-25-11-10-24-27(33-25)21(22(28)14-32-24)8-7-20-6-5-19(15-34(20)16-26(35)36)31-12-2-3-17-13-18(29)4-9-23(17)30/h2-4,9-11,13-14,19-20,31H,5-8,12,15-16H2,1H3,(H,35,36)/b3-2+/t19-,20+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization