Molecule ID: mol2654

SMILES: COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3)c2n1

InChI: InChI=1S/C23H25N7O4/c1-33-20-7-5-15-21(30-20)16(8-9-24-15)28-23(32)17-4-2-13(10-26-17)25-11-14-3-6-18-22(27-14)29-19(31)12-34-18/h3,5-9,13,17,25-26H,2,4,10-12H2,1H3,(H,24,28,32)(H,27,29,31)/t13-,17+/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.40 Manchester 3 » 2
7.60 Manchester 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization