Molecule ID: mol2671

SMILES: COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1

InChI: InChI=1S/C25H27ClF2N4O/c1-33-24-11-10-23-25(32-24)20(21(26)15-31-23)8-7-18-5-6-19(14-30-18)29-12-2-3-16-13-17(27)4-9-22(16)28/h2-4,9-11,13,15,18-19,29-30H,5-8,12,14H2,1H3/b3-2+/t18-,19+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization