2-Phenoxy-N-(2-thienylmethyl)acetamide | C13H13NO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2C0F
FormulaC13H13NO2S
IUPAC InChI Key
MQYRDHYHMRJVBO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H13NO2S/c15-13(14-9-12-7-4-8-17-12)10-16-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,14,15)
IUPAC Name
Common Name2-Phenoxy-N-(2-thienylmethyl)acetamide
Canonical SMILES (Daylight)
O=C(NCc1cccs1)COc1ccccc1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID164591
ChemSpider ID4377772
ChEMBL ID 1365945
Visibility Public
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1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time9:29:29 (hh:mm:ss)

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