N-(3-Ethynylphenyl)-2-propynamide | C11H7NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BMKO
FormulaC11H7NO
IUPAC InChI Key
NJGFKGORZRXGRU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H7NO/c1-3-9-6-5-7-10(8-9)12-11(13)4-2/h1-2,5-8H,(H,12,13)
IUPAC Name
Common NameN-(3-Ethynylphenyl)-2-propynamide
Canonical SMILES (Daylight)
C#CC(=O)Nc1cccc(c1)C#C
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID50582
ChemSpider ID27215921
ChEMBL ID 2314034
Visibility Public
Molecule Tags alkyne

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 Time12:18:06 (hh:mm:ss)

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