Molecule ID: mol30344

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

InChI: InChI=1S/C23H34N4O2/c1-15(2)20-22(28)27(23(4,5)26-20)12-8-9-16(3)25-19-14-18(29-6)13-17-10-7-11-24-21(17)19/h7,10-11,13-16,20,25-26H,8-9,12H2,1-6H3/t16?,20-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization