Molecule ID: mol2665

SMILES: N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1

InChI: InChI=1S/C25H26N6O2/c26-12-19-7-5-17-3-1-2-16(24(17)29-19)4-6-18-8-9-20(13-27-18)28-14-21-10-11-22-25(30-21)31-23(32)15-33-22/h1-3,5,7,10-11,18,20,27-28H,4,6,8-9,13-15H2,(H,30,31,32)/t18-,20-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization