2-[(4-Fluorophenyl)amino]-2-oxoethyl2,5-dimethyl-3-furoate | C15H14FNO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TSDJ
FormulaC15H14FNO4
IUPAC InChI Key
RUQNIAMSVQOXIU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14FNO4/c1-9-7-13(10(2)21-9)15(19)20-8-14(18)17-12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3,(H,17,18)
IUPAC Name
[2-[(4-fluorophenyl)amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
Common Name2-[(4-Fluorophenyl)amino]-2-oxoethyl2,5-dimethyl-3-furoate
Canonical SMILES (Daylight)
Cc1oc(c(c1)C(=O)OCC(=O)Nc1ccc(cc1)F)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326204
ChemSpider ID1768168
ChEMBL ID 1490253
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 11:08:48 (hh:mm:ss)

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