Molecule ID: mol2687

SMILES: COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3C)c2n1

InChI: InChI=1S/C25H30ClN5O3/c1-31-15-16(27-12-17-11-22-23(14-28-17)34-10-9-33-22)3-4-18(31)5-6-19-20(26)13-29-21-7-8-24(32-2)30-25(19)21/h7-8,11,13-14,16,18,27H,3-6,9-10,12,15H2,1-2H3/t16-,18+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization