Valerophenone | C11H14O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)07OI
FormulaC11H14O
IUPAC InChI Key
XKGLSKVNOSHTAD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
IUPAC Name
1-phenylpentan-1-one
Common NameValerophenone
Canonical SMILES (Daylight)
CCCCC(=O)c1ccccc1
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID104623
ChemSpider ID59482
ChEMBL ID 372105
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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Current Processing StateCompleted
Total Processing Time9:08:23 (hh:mm:ss)

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