Molecule ID: mol20412

SMILES: NC[C@H](COCc1cccc2ccccc12)OC(=O)NCCCCCCO

InChI: InChI=1S/C21H30N2O4/c22-14-19(27-21(25)23-12-5-1-2-6-13-24)16-26-15-18-10-7-9-17-8-3-4-11-20(17)18/h3-4,7-11,19,24H,1-2,5-6,12-16,22H2,(H,23,25)/t19-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization