5-[(2-Fluorobenzyl)oxy]-2-methyl-1-benzofuran-3-carboxylicacid | C17H12FO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AC26
FormulaC17H12FO4
IUPAC InChI Key
HOHKJLIJQNVRKT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13FO4/c1-10-16(17(19)20)13-8-12(6-7-15(13)22-10)21-9-11-4-2-3-5-14(11)18/h2-8H,9H2,1H3,(H,19,20)
IUPAC Name
5-[(2-fluorophenyl)methoxy]-2-methyl-1-benzofuran-3-carboxylic acid
Common Name5-[(2-Fluorobenzyl)oxy]-2-methyl-1-benzofuran-3-carboxylicacid
Canonical SMILES (Daylight)
Fc1ccccc1COc1ccc2c(c1)c(C(=O)O)c(o2)C
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID323490
ChemSpider ID617600
ChEMBL ID 1411097
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 Time10:50:02 (hh:mm:ss)

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