5,7-Dichlorokynurenic acid

C₁₀H₅Cl₂NO₃CAS 131123-76-7258.05 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₀H₅Cl₂NO₃
Molar mass: 258.05 g/mol
Exact mass: 256.9646 Da
logP: 2.53Crippen estimate
Polar surface area: 70.2 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Identifiers

CAS number

131123-76-7

SMILES

O=C(O)c1cc(=O)c2c(Cl)cc(Cl)cc2[nH]1

InChIKey

BGKFPRIGXAVYNX-UHFFFAOYSA-N

InChI

InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

2-Quinolinecarboxylic acid, 5,7-dichloro-4-hydroxy-
Kynurenic acid, 5,7-dichloro-
5,7-Dichloro-4-hydroxy-2-quinolinecarboxylic acid

Work with 5,7-Dichlorokynurenic acid

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

4,6-Dichloro-1H-indole-2-carboxylic acid101861-63-666 % similar 7-Chlorokynurenic acid18000-24-361 % similar 6-Chloro-1H-indole-2-carboxylic acid16732-75-552 % similar 5-Chloro-1H-indole-2-carboxylic acid10517-21-249 % similar Kynurenic acid492-27-349 % similar 2,4,6-Trichlorobenzoic acid50-43-148 % similar 7-Chloro-1H-indole-2-carboxylic acid28899-75-443 % similar 2,3,5-Trichlorobenzoic acid50-73-743 % similar

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

Elsewhere

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