Molecule ID: mol16277

SMILES: CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)N2

InChI: InChI=1S/C22H33NO3/c1-15(2)7-13-25-17-5-6-20-19(14-17)22-18(4-3-10-26-22)21(23-20)16-8-11-24-12-9-16/h5-6,14-16,18,21-23H,3-4,7-13H2,1-2H3/t18-,21+,22-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization