(3E)-4-(3-Methoxyphenyl)-3-buten-2-one | C11H12O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y5VS
FormulaC11H12O2
IUPAC InChI Key
NGEZPLCPKXKLQQ-VOTSOKGWSA-N
IUPAC InChI
InChI=1S/C11H12O2/c1-9(12)6-7-10-4-3-5-11(8-10)13-2/h3-8H,1-2H3/b7-6+
IUPAC Name
(E)-4-(3-methoxyphenyl)but-3-en-2-one 4-(3-methoxyphenyl)but-3-en-2-one
Common Name(3E)-4-(3-Methoxyphenyl)-3-buten-2-one
Canonical SMILES (Daylight)
COc1cccc(c1)/C=C/C(=O)C
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID72543
ChemSpider ID1905253
ChEMBL ID 72214
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 Time8:27:09 (hh:mm:ss)

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