Molecule ID: mol2655

SMILES: COc1ccc2nccc(NC(=O)[C@@H]3CC[C@@H](NCc4ccc5c(c4)OCCO5)CN3)c2n1

InChI: InChI=1S/C24H27N5O4/c1-31-22-7-5-17-23(29-22)18(8-9-25-17)28-24(30)19-4-3-16(14-27-19)26-13-15-2-6-20-21(12-15)33-11-10-32-20/h2,5-9,12,16,19,26-27H,3-4,10-11,13-14H2,1H3,(H,25,28,30)/t16-,19+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization