2-[(4-Fluorophenyl)amino]-2-oxoethylphenylacetate | C16H14FNO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SGR0
FormulaC16H14FNO3
IUPAC InChI Key
AMRCFCHKAYBVTB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14FNO3/c17-13-6-8-14(9-7-13)18-15(19)11-21-16(20)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
IUPAC Name
[2-[(4-fluorophenyl)amino]-2-oxoethyl] 2-phenylacetate
Common Name2-[(4-Fluorophenyl)amino]-2-oxoethylphenylacetate
Canonical SMILES (Daylight)
Fc1ccc(cc1)NC(=O)COC(=O)Cc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID329363
ChemSpider ID1744473
ChEMBL ID 1587474
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, 15:10:18 (hh:mm:ss)

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