C14H14N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L9HJ
FormulaC14H14N2O6
IUPAC InChI Key
FEAGUDWGCJJQDS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N2O6/c1-20-10-4-3-9(12(7-10)21-2)8-15-14(17)11-5-6-13(22-11)16(18)19/h3-7H,8H2,1-2H3,(H,15,17)(H,18,19)
IUPAC Name
N-[(2,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide
Common Name
Canonical SMILES (Daylight)
COc1cc(OC)ccc1CNC(=O)c1ccc(o1)[N+](=O)[O-]
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID358342
ChEMBL ID 364847
Visibility Public
Molecule Tags

Format

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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 Time1 day, 19:56:10 (hh:mm:ss)

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