Molecule ID: mol2636

SMILES: COc1ccc2nccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1

InChI: InChI=1S/C26H31N3O4/c1-31-24-5-3-21-25(29-24)19(9-13-27-21)6-10-26(30)11-7-20(8-12-26)28-17-18-2-4-22-23(16-18)33-15-14-32-22/h2-5,9,13,16,20,28,30H,6-8,10-12,14-15,17H2,1H3/t20-,26-

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization