6-Chloro-3-methyl-1-benzofuran-2-carboxylicacid | C10H6ClO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KCJ5
FormulaC10H6ClO3
IUPAC InChI Key
JHAVUEBXBBRYED-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H7ClO3/c1-5-7-3-2-6(11)4-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
IUPAC Name
6-chloro-3-methyl-1-benzofuran-2-carboxylic acid
Common Name6-Chloro-3-methyl-1-benzofuran-2-carboxylicacid
Canonical SMILES (Daylight)
Clc1ccc2c(c1)oc(c2C)C(=O)O
Number of atoms20
Net Charge-1
Forcefieldmultiple
Molecule ID83533
ChemSpider ID10495202
ChEMBL ID 2314506
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:48:39 (hh:mm:ss)

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