3-methyl-4-(4-methoxyphenyl)-3-buten-2-one | C12H14O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D2MA
FormulaC12H14O2
IUPAC InChI Key
XPZPSZIJTDXAGU-CMDGGOBGSA-N
IUPAC InChI
InChI=1S/C12H14O2/c1-9(10(2)13)8-11-4-6-12(14-3)7-5-11/h4-8H,1-3H3/b9-8+
IUPAC Name
4-(4-methoxyphenyl)-3-methylbut-3-en-2-one (E)-4-(4-methoxyphenyl)-3-methylbut-3-en-2-one
Common Name3-methyl-4-(4-methoxyphenyl)-3-buten-2-one
Canonical SMILES (Daylight)
COc1ccc(cc1)/C=C(/C(=O)C)\C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID137755
ChemSpider ID4822299
ChEMBL ID 3105853
Visibility Public
Molecule Tags

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 Time12:16:03 (hh:mm:ss)

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