Molecule ID: mol2649

SMILES: COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2c1

InChI: InChI=1S/C24H27N5O4/c1-31-17-3-5-19-18(11-17)20(6-7-25-19)29-24(30)21-4-2-15(12-28-21)26-13-16-10-22-23(14-27-16)33-9-8-32-22/h3,5-7,10-11,14-15,21,26,28H,2,4,8-9,12-13H2,1H3,(H,25,29,30)/t15-,21+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization