5-Methoxyresorcinol | C7H8O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F328
FormulaC7H8O3
IUPAC InChI Key
HDVRLUFGYQYLFJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
IUPAC Name
5-methoxybenzene-1,3-diol
Common Name5-Methoxyresorcinol
Canonical SMILES (Daylight)
COc1cc(O)cc(c1)O
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID660
ChemSpider ID64709
ChEMBL ID 1738712
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Processing Information

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time18:41:24 (hh:mm:ss)

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