3-Bromo-4-fluoro-N-(3-methoxyphenyl)benzamide | C14H11BrFNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8SGU
FormulaC14H11BrFNO2
IUPAC InChI Key
BTJTYYCNWKCYRL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11BrFNO2/c1-19-11-4-2-3-10(8-11)17-14(18)9-5-6-13(16)12(15)7-9/h2-8H,1H3,(H,17,18)
IUPAC Name
Common Name3-Bromo-4-fluoro-N-(3-methoxyphenyl)benzamide
Canonical SMILES (Daylight)
COc1cccc(c1)NC(=O)c1ccc(c(c1)Br)F
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID168242
ChemSpider ID26387091
ChEMBL ID 1669654
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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Data

Current Processing StateCompleted
Total Processing Time4:34:30 (hh:mm:ss)

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