Molecule ID: mol2683

SMILES: N#Cc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1

InChI: InChI=1S/C24H24ClN7O2/c25-19-12-29-20-7-4-15(9-26)30-23(20)18(19)6-3-14-1-2-16(10-27-14)28-11-17-5-8-21-24(31-17)32-22(33)13-34-21/h4-5,7-8,12,14,16,27-28H,1-3,6,10-11,13H2,(H,31,32,33)/t14-,16+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization