N-[(E)-2-(2-Bromophenyl)vinyl]acetamide | C10H10BrNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C98C
FormulaC10H10BrNO
IUPAC InChI Key
SGWYKVSQQGBEEQ-KPKJPENVSA-N
IUPAC InChI
InChI=1S/C10H11BrNO/c1-8(13)12-7-6-9-4-2-3-5-10(9)11/h2-5,7,12H,6H2,1H3/b12-7+
IUPAC Name
Common NameN-[(E)-2-(2-Bromophenyl)vinyl]acetamide
Canonical SMILES (Daylight)
CC(=O)N/C=C/c1ccccc1Br
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID60654
ChemSpider ID23286403
ChEMBL ID 230092
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 Time6 days, 7:49:07 (hh:mm:ss)

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