Cinnamaldehyde | C9H8O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H07X
FormulaC9H8O
IUPAC InChI Key
KJPRLNWUNMBNBZ-QPJJXVBHSA-N
IUPAC InChI
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
IUPAC Name
3-phenylprop-2-en-1-ol (E)-3-phenylprop-2-en-1-ol
Common NameCinnamaldehyde
Canonical SMILES (Daylight)
OC/C=C/c1ccccc1
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID39617
ChemSpider ID553117
ChEMBL ID 3187944
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time20:48:09 (hh:mm:ss)

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