4-Chloroacetanilide | C8H8ClNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SFVK
FormulaC8H8ClNO
IUPAC InChI Key
GGUOCFNAWIODMF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H8ClNO/c1-6(11)10-8-4-2-7(9)3-5-8/h2-5H,1H3,(H,10,11)
IUPAC Name
N-(4-Chlorophenyl)acetamide
Common Name4-Chloroacetanilide
Canonical SMILES (Daylight)
CC(=O)Nc1ccc(cc1)Cl
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID46096
ChemSpider ID10411
ChEMBL ID 15991
Visibility Public
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Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time15 days, 19:28:50 (hh:mm:ss)

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