Molecule ID: mol2652

SMILES: N#Cc1ccc2cccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1

InChI: InChI=1S/C24H24N6O3/c25-11-16-5-4-15-2-1-3-19(23(15)29-16)30-24(31)20-7-6-17(12-28-20)26-13-18-10-21-22(14-27-18)33-9-8-32-21/h1-5,10,14,17,20,26,28H,6-9,12-13H2,(H,30,31)/t17-,20+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization