Molecule ID: mol2669

SMILES: COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1

InChI: InChI=1S/C24H28ClN5O3/c1-31-23-7-6-20-24(30-23)18(19(25)13-29-20)5-4-15-2-3-16(11-26-15)27-12-17-10-21-22(14-28-17)33-9-8-32-21/h6-7,10,13-16,26-27H,2-5,8-9,11-12H2,1H3/t15-,16+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization