Methyl(2E)-4-[(4-acetylphenyl)amino]-4-oxo-2-butenoate | C13H13NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WJF5
FormulaC13H13NO4
IUPAC InChI Key
GTYLUJHBSJBSNC-BQYQJAHWSA-N
IUPAC InChI
InChI=1S/C13H13NO4/c1-9(15)10-3-5-11(6-4-10)14-12(16)7-8-13(17)18-2/h3-8H,1-2H3,(H,14,16)/b8-7+
IUPAC Name
Common NameMethyl(2E)-4-[(4-acetylphenyl)amino]-4-oxo-2-butenoate
Canonical SMILES (Daylight)
COC(=O)/C=C/C(=O)Nc1ccc(cc1)C(=O)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID183156
ChemSpider ID24666214
ChEMBL ID 1086417
Visibility Public
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1H NMR Spectrum

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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 Time27 days, 21:11:45 (hh:mm:ss)

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