Molecule ID: mol2653

SMILES: COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccccc4)CN3)c2n1

InChI: InChI=1S/C22H25N5O2/c1-29-20-10-9-17-21(27-20)18(11-12-23-17)26-22(28)19-8-7-16(14-25-19)24-13-15-5-3-2-4-6-15/h2-6,9-12,16,19,24-25H,7-8,13-14H2,1H3,(H,23,26,28)/t16-,19+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization