2-(2-Chlorophenyl)-6-(2,4-difluorophenoxy)-3(2H)-pyridazinone | C16H9ClF2N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EL63
FormulaC16H9ClF2N2O2
IUPAC InChI Key
UNUVKHUACKTQGO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H9ClF2N2O2/c17-11-3-1-2-4-13(11)21-16(22)8-7-15(20-21)23-14-6-5-10(18)9-12(14)19/h1-9H
IUPAC Name
Common Name2-(2-Chlorophenyl)-6-(2,4-difluorophenoxy)-3(2H)-pyridazinone
Canonical SMILES (Daylight)
Fc1ccc(c(c1)F)Oc1ccc(=O)n(n1)c1ccccc1Cl
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID203718
ChemSpider ID23279523
ChEMBL ID 221494
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 Time34 days, 22:59:59 (hh:mm:ss)

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