C7H9NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L6FB
FormulaC7H9NO2
IUPAC InChI Key
BCFPLUJRJLEPGV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H9NO2/c1-8-4-2-3-6(5-8)7(9)10/h2,4-5H,3H2,1H3,(H,9,10)
IUPAC Name
1-methyl-4H-pyridine-3-carboxylic acid
Common Name
Canonical SMILES (Daylight)
CN1C=C(CC=C1)C(=O)O
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID1651588
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:52:20 (hh:mm:ss)

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