2-Ethynyl-1-(phenylethynyl)-1H-imidazole | C13H9N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U9QK
FormulaC13H9N2
IUPAC InChI Key
PYDCUNIATNPIKG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H9N2/c1-2-13-14-9-11-15(13)10-8-12-6-4-3-5-7-12/h1,3-7,9H,11H2
IUPAC Name
Common Name2-Ethynyl-1-(phenylethynyl)-1H-imidazole
Canonical SMILES (Daylight)
C#CC1=[N]=CCN1C#Cc1ccccc1
Number of atoms24
Net Charge1
Forcefieldmultiple
Molecule ID78973
ChemSpider ID26617988
ChEMBL ID 1808038
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:13:48 (hh:mm:ss)

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