2-Chloro-N-(2-chloroethyl)acetamide | C4H7Cl2NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1YH5
FormulaC4H7Cl2NO
IUPAC InChI Key
VZCOHGQSOLWBEB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H7Cl2NO/c5-1-2-7-4(8)3-6/h1-3H2,(H,7,8)
IUPAC Name
2-chloro-N-(2-chloroethyl)acetamide
Common Name2-Chloro-N-(2-chloroethyl)acetamide
Canonical SMILES (Daylight)
ClCCNC(=O)CCl
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID39305
ChemSpider ID294093
ChEMBL ID 16693
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Time2:43:52 (hh:mm:ss)

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