Molecule ID: mol30349

SMILES: COc1cc(NC(C)CCCN2C(=O)[C@H](Cc3ccccc3)NC23CCCC3)c2ncccc2c1

InChI: InChI=1S/C29H36N4O2/c1-21(31-25-20-24(35-2)19-23-13-8-16-30-27(23)25)10-9-17-33-28(34)26(18-22-11-4-3-5-12-22)32-29(33)14-6-7-15-29/h3-5,8,11-13,16,19-21,26,31-32H,6-7,9-10,14-15,17-18H2,1-2H3/t21?,26-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization