Molecule ID: mol25112

SMILES: CNC(=O)c1c(O)c(=O)cc(C)n1C

InChI: InChI=1S/C9H12N2O3/c1-5-4-6(12)8(13)7(11(5)3)9(14)10-2/h4,13H,1-3H3,(H,10,14)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.77 AttenGpKa training set 1 » 0
8.44 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization