Molecule ID: mol2651

SMILES: COc1ccc2nccc(NC(=O)[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1

InChI: InChI=1S/C23H26N6O4/c1-31-21-5-4-16-22(29-21)17(6-7-24-16)28-23(30)18-3-2-14(11-27-18)25-12-15-10-19-20(13-26-15)33-9-8-32-19/h4-7,10,13-14,18,25,27H,2-3,8-9,11-12H2,1H3,(H,24,28,30)/t14-,18+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization