Molecule ID: mol22646

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

InChI: InChI=1S/C13H15NO6/c1-13(12(17)20-2,8-7-11(15)16)9-3-5-10(6-4-9)14(18)19/h3-6H,7-8H2,1-2H3,(H,15,16)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization