2-Nitro-N-(2-phenoxyethyl)benzamide | C15H14N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AYE3
FormulaC15H14N2O4
IUPAC InChI Key
MFEOMOJIUVBERO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14N2O4/c18-15(13-8-4-5-9-14(13)17(19)20)16-10-11-21-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,18)
IUPAC Name
2-nitro-N-[2-(phenoxy)ethyl]benzamide
Common Name2-Nitro-N-(2-phenoxyethyl)benzamide
Canonical SMILES (Daylight)
O=N(=O)c1c(cccc1)C(=O)NCCOc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326351
ChemSpider ID1686074
ChEMBL ID 1494222
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 Time2 days, 3:48:16 (hh:mm:ss)

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Calculated Solvation Free Energy

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