6-Acetyltetralin | C12H14O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KQID
FormulaC12H14O
IUPAC InChI Key
VEPUKHYQNXSSKV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H14O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h6-8H,2-5H2,1H3
IUPAC Name
1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
Common Name6-Acetyltetralin
Canonical SMILES (Daylight)
CC(=O)c1ccc2c(c1)CCCC2
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID123545
ChemSpider ID63080
ChEMBL ID 3188542
Visibility Public
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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 Time3:41:35 (hh:mm:ss)

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