(2E)-3-{3-Fluoro-4-[(3-methyl-2-buten-1-yl)oxy]phenylacrylicacid | C14H15FO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)30EN
FormulaC14H15FO3
IUPAC InChI Key
PXWGFPPPAOTEGS-GQCTYLIASA-N
IUPAC InChI
InChI=1S/C14H15FO3/c1-10(2)7-8-18-13-5-3-11(9-12(13)15)4-6-14(16)17/h3-7,9H,8H2,1-2H3,(H,16,17)/b6-4+
IUPAC Name
Common Name(2E)-3-{3-Fluoro-4-[(3-methyl-2-buten-1-yl)oxy]phenylacrylicacid
Canonical SMILES (Daylight)
CC(=CCOc1ccc(cc1F)/C=C/C(=O)O)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249557
ChemSpider ID26377484
ChEMBL ID 1644879
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:

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

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 1:44:14 (hh:mm:ss)

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Calculated Solvation Free Energy

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