Molecule ID: mol25848

SMILES: CC(C)NC1=NC(ON2C(=O)CCC2=O)NC(NC2CC2)=N1

InChI: InChI=1S/C13H20N6O3/c1-7(2)14-11-16-12(15-8-3-4-8)18-13(17-11)22-19-9(20)5-6-10(19)21/h7-8,13H,3-6H2,1-2H3,(H3,14,15,16,17,18)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization