C7H12NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)_I2Q
FormulaC7H12NO2
IUPAC InChI Key
BCXOYKBORDYWLR-SOFGYWHQSA-N
IUPAC InChI
InChI=1S/C7H13NO2/c1-3-4-5-8-6(2)7(9)10/h3-5H2,1-2H3,(H,9,10)/b8-6+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C(=N\CCCC)/C(=O)O
Number of atoms22
Net Charge-1
Forcefieldmultiple
Molecule ID98
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time5:02:22 (hh:mm:ss)

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