5-(2,5-Dichlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole | C16H12Cl2N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)11GJ
FormulaC16H12Cl2N2O3
IUPAC InChI Key
MORRQQAYVQXKNL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12Cl2N2O3/c1-21-13-6-3-9(7-14(13)22-2)15-19-16(23-20-15)11-8-10(17)4-5-12(11)18/h3-8H,1-2H3
IUPAC Name
5-(2,5-dichlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
Common Name5-(2,5-Dichlorophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
Canonical SMILES (Daylight)
Clc1ccc(c(c1)C1=[N]=[C](=NO1)c1cc(c(cc1)OC)OC)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323609
ChemSpider ID1101158
ChEMBL ID 1413656
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 Time2 days, 16:48:22 (hh:mm:ss)

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