5-[(1-Naphthyloxy)methyl]-2-furohydrazide | C16H14N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y5P4
FormulaC16H14N2O3
IUPAC InChI Key
INRJOWNKUHJAAP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N2O3/c17-18-16(19)15-9-8-12(21-15)10-20-14-7-3-5-11-4-1-2-6-13(11)14/h1-9H,10,17H2,(H,18,19)
IUPAC Name
5-(naphthalen-1-yloxymethyl)furan-2-carbohydrazide
Common Name5-[(1-Naphthyloxy)methyl]-2-furohydrazide
Canonical SMILES (Daylight)
NNC(=O)c1oc(cc1)COc1cccc2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323803
ChemSpider ID3019047
ChEMBL ID 1419067
Visibility Public
Molecule Tags

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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Topology History

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, 7:24:47 (hh:mm:ss)

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