3-acetylpyridine | C7H8NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DCA3
FormulaC7H8NO
IUPAC InChI Key
KQOXFLOGPHKZHK-ZETCQYMHSA-N
IUPAC InChI
InChI=1S/C7H8NO/c1-6(9)7-3-2-4-8-5-7/h2-5,7H,1H3/t7-/m0/s1
IUPAC Name
Common Name3-acetylpyridine
Canonical SMILES (Daylight)
CC(=O)[C@H]1C=CC=[N]=C1
Number of atoms17
Net Charge1
Forcefieldmultiple
Molecule ID102910
ChemSpider ID13856009
ChEMBL ID 3187172
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time18:56:48 (hh:mm:ss)

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