5-Methoxy-1-benzothiophene-2-carboxylicacid | C10H8O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FB81
FormulaC10H8O3S
IUPAC InChI Key
CSMSEXYPAWBSCB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H8O3S/c1-13-7-2-3-8-6(4-7)5-9(14-8)10(11)12/h2-5H,1H3,(H,11,12)
IUPAC Name
Common Name5-Methoxy-1-benzothiophene-2-carboxylicacid
Canonical SMILES (Daylight)
COc1ccc2c(c1)cc(s2)C(=O)O
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID55149
ChemSpider ID2277887
ChEMBL ID 83935
Visibility Public
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NMR Parameters

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 Time14:50:23 (hh:mm:ss)

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