Molecule ID: mol25001

SMILES: CCCCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1

InChI: InChI=1S/C22H33N3O2/c1-4-7-8-11-16-27-21-17-19(18-12-9-10-13-20(18)24-21)22(26)23-14-15-25(5-2)6-3/h9-10,12-13,17H,4-8,11,14-16H2,1-3H3,(H,23,26)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.90 AttenGpKa training set 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization