Molecule ID: mol22652

SMILES: CCC(CC(=O)OC)(C(=O)O)c1ccc([N+](=O)[O-])cc1

InChI: InChI=1S/C13H15NO6/c1-3-13(12(16)17,8-11(15)20-2)9-4-6-10(7-5-9)14(18)19/h4-7H,3,8H2,1-2H3,(H,16,17)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization