Molecule ID: mol2661

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

InChI: InChI=1S/C24H28N6O3/c1-32-22-9-7-19-23(30-22)15(10-11-25-19)2-3-16-4-5-17(12-26-16)27-13-18-6-8-20-24(28-18)29-21(31)14-33-20/h6-11,16-17,26-27H,2-5,12-14H2,1H3,(H,28,29,31)/t16-,17?/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization