Molecule ID: mol16157

SMILES: COCC1CC(C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1

InChI: InChI=1S/C22H36N4O5/c1-16-20(24-22(31-16)26-5-8-29-9-6-26)14-25-12-17(15-28-2)10-18(13-25)21(27)23-11-19-4-3-7-30-19/h17-19H,3-15H2,1-2H3,(H,23,27)/t17?,18?,19-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.20 Baltruschat ChEMBL 1 » 0
7.80 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization