5-Oxo-5H-benzo[7]annulene-7-carbonitrile | C12H7NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QF8H
FormulaC12H7NO
IUPAC InChI Key
YGJXVLRPJJAXQC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H7NO/c13-8-9-5-6-10-3-1-2-4-11(10)12(14)7-9/h1-7H
IUPAC Name
Common Name5-Oxo-5H-benzo[7]annulene-7-carbonitrile
Canonical SMILES (Daylight)
N#Cc1ccc2c(c(=O)c1)cccc2
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID54456
ChemSpider ID34219608
ChEMBL ID 3290059
Visibility Public
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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 Time4 days, 9:33:12 (hh:mm:ss)

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