4-Hydroxyfuran-2(5H)-on | C4H4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S20B
FormulaC4H4O3
IUPAC InChI Key
JZQBAGOECGRTSA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1,5H,2H2
IUPAC Name
Common Name4-Hydroxyfuran-2(5H)-on
Canonical SMILES (Daylight)
OC1=CC(=O)OC1
Number of atoms11
Net Charge0
Forcefieldmultiple
Molecule ID2489
ChemSpider ID10301432
Visibility Public
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Molecular Dynamics (MD) Files

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:46:19 (hh:mm:ss)

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