58812-37-6 Purity
98%
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Specification
The IUPAC name of the compound is barium(2+);2-(carboxymethyl)-3-oxobutanedioate.
The InChI of the compound is InChI=1S/C6H6O7.Ba/c7-3(8)1-2(5(10)11)4(9)6(12)13;/h2H,1H2,(H,7,8)(H,10,11)(H,12,13);/q;+2/p-2.
The InChIKey of the compound is CIVPYUFTSJMQBK-UHFFFAOYSA-L.
The canonical SMILES of the compound is C(C(C(=O)C(=O)[O-])C(=O)[O-])C(=O)O.[Ba+2].
The molecular weight of the compound is 325.42 g/mol.
The compound has 1 hydrogen bond donor count.
The compound has 7 hydrogen bond acceptor count.
The compound has 2 rotatable bond count.
The exact mass of the compound is 325.900950 g/mol.
Yes, the compound is canonicalized.