C14H11ClO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VGYB
FormulaC14H11ClO2S
IUPAC InChI Key
OCHRGIXGUNICDQ-QPJJXVBHSA-N
IUPAC InChI
InChI=1S/C14H11ClO2S/c1-17-11-5-2-10(3-6-11)4-7-12(16)13-8-9-14(15)18-13/h2-9H,1H3/b7-4+
IUPAC Name
(E)-1-(5-chlorothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one 1-(5-chlorothiophen-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)/C=C/C(=O)c1ccc(s1)Cl
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID1402169
Visibility Public
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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time3:30:02 (hh:mm:ss)

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