C14H21N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JRO7
FormulaC14H21N3O
IUPAC InChI Key
JKPJGVSKWSTCPZ-MHWRWJLKSA-N
IUPAC InChI
InChI=1S/C14H22N3O/c1-2-3-4-5-6-7-10-16-17-14(18)13-8-11-15-12-9-13/h8,10-12H,2-7,9H2,1H3,(H,17,18)/b16-10+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCC/C=N/NC(=O)C1=CC=[N]=CC1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID371199
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1 day, 5:52:07 (hh:mm:ss)

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