N-[(E)-2-(4-Methoxyphenyl)vinyl]acetamide | C11H13NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3L4X
FormulaC11H13NO2
IUPAC InChI Key
APDUDVOJRQMOAG-XYOKQWHBSA-N
IUPAC InChI
InChI=1S/C11H14NO2/c1-9(13)12-8-7-10-3-5-11(14-2)6-4-10/h3-6,8,12H,7H2,1-2H3/b12-8+
IUPAC Name
N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide
Common NameN-[(E)-2-(4-Methoxyphenyl)vinyl]acetamide
Canonical SMILES (Daylight)
COc1ccc(cc1)/C=C/NC(=O)C
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID115984
ChemSpider ID14782371
ChEMBL ID 228959
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time4:18:53 (hh:mm:ss)

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