2-Propenoic acid, 3-cyano-2-hydroxy-, ethyl ester, sodium salt (1:1), (2E)-

C₆H₆NNaO₃CAS 627076-29-3163.11 g/mol

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Alkene Ester Nitrile

Properties

Molecular formula: C₆H₆NNaO₃
Molar mass: 163.11 g/mol
Exact mass: 163.0245 Da
logP: 0.13Crippen estimate
Polar surface area: 70.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Identifiers

CAS number

627076-29-3

SMILES

CCOC(=O)C([O-])=CC#N.[Na+]

InChIKey

CVDINRSYFUSYRE-WGCWOXMQSA-N

InChI

InChI=1S/C6H7NO3.Na/c1-2-10-6(9)5(8)3-4-7;/h3,8H,2H2,1H3;/b5-3+;

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Names and synonyms

1 names

2-Propenoic acid, 3-cyano-2-hydroxy-, ethyl ester, sodium salt, (2E)-

Work with 2-Propenoic acid, 3-cyano-2-hydroxy-, ethyl ester, sodium salt (1:1), (2E)-

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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