Molecule ID: mol30347

SMILES: COc1cc(NC(C)CCCN2C(=O)[C@H](Cc3ccccc3)NC2(C)C)c2ncccc2c1

InChI: InChI=1S/C27H34N4O2/c1-19(29-23-18-22(33-4)17-21-13-8-14-28-25(21)23)10-9-15-31-26(32)24(30-27(31,2)3)16-20-11-6-5-7-12-20/h5-8,11-14,17-19,24,29-30H,9-10,15-16H2,1-4H3/t19?,24-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization