3-[5-(4-Methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine | C14H11N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)31HS
FormulaC14H11N3O2
IUPAC InChI Key
YCVHSCIZWAUYPB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12N3O2/c1-18-12-6-4-10(5-7-12)14-16-13(17-19-14)11-3-2-8-15-9-11/h2-9,11H,1H3
IUPAC Name
3-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
Common Name3-[5-(4-Methoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
Canonical SMILES (Daylight)
COc1ccc(cc1)C1=[N]=[C](=NO1)C1=CC=[CH]=[N]=C1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID166904
ChemSpider ID590942
ChEMBL ID 1535703
Visibility Public
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1H NMR Spectrum

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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
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Current Processing StateCompleted
Total Processing Time4:01:58 (hh:mm:ss)

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