Molecule ID: mol29820

SMILES: CCC(=O)C(C)C(=O)c1c[n+](C)c2[nH]c(=O)n(C)c(=O)c2n1

InChI: InChI=1S/C14H16N4O4/c1-5-9(19)7(2)11(20)8-6-17(3)12-10(15-8)13(21)18(4)14(22)16-12/h6-7H,5H2,1-4H3/p+1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization