2-Bromo-3-[2-(2,4-dichlorophenoxy)ethoxy]-6-fluoropyridine | C13H9BrCl2FNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6DLQ
FormulaC13H9BrCl2FNO2
IUPAC InChI Key
MUKZKANHXZLVOD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H10BrCl2FNO2/c14-13-11(3-4-12(17)18-13)20-6-5-19-10-2-1-8(15)7-9(10)16/h1-3,7H,4-6H2
IUPAC Name
Common Name2-Bromo-3-[2-(2,4-dichlorophenoxy)ethoxy]-6-fluoropyridine
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)OCCOC1=CC=[C](=[N]=C1Br)F
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151356
ChemSpider ID28491969
ChEMBL ID 1933150
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, 1:07:00 (hh:mm:ss)

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Calculated Solvation Free Energy

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