Benzeneacetic acid, 2-amino-3-benzoyl-, sodium salt, hydrate (1:1:1)

C₁₅H₁₄NNaO₄CAS 61618-27-7295.27 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone Primary amine

Properties

Molecular formula: C₁₅H₁₄NNaO₄
Molar mass: 295.27 g/mol
Exact mass: 295.0821 Da
logP: 0.92Crippen estimate
Polar surface area: 111.9 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4

Identifiers

CAS number

61618-27-7

SMILES

Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1.O.[Na+]

InChIKey

KEUITCXSWDYBKI-UHFFFAOYSA-N

InChI

InChI=1S/C15H13NO3.Na.H2O/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10;;/h1-8H,9,16H2,(H,17,18);;1H2

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Names and synonyms

1 names

Benzeneacetic acid, 2-amino-3-benzoyl-, monosodium salt, monohydrate

Work with Benzeneacetic acid, 2-amino-3-benzoyl-, sodium salt, hydrate (1:1:1)

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

Similar compounds

Yellox120638-55-380 % similar Bromfenac sodium91714-93-173 % similar Nepafenac78281-72-860 % similar Sodium α-naphthaleneacetate61-31-450 % similar Sodium phenylacetate114-70-544 % similar Diclofenac sodium15307-79-644 % similar Potassium α-naphthaleneacetate15165-79-441 % similar 1,2-Dibenzoylbenzene1159-86-040 % similar

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

Elsewhere

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