2,6-Dimethoxybenzoicacid | C9H10O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)42MO
FormulaC9H10O4
IUPAC InChI Key
MBIZFBDREVRUHY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
IUPAC Name
2,6-Dimethoxybenzoic acid
Common Name2,6-Dimethoxybenzoicacid
Canonical SMILES (Daylight)
COc1cccc(c1C(=O)O)OC
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID60843
ChemSpider ID14381
ChEMBL ID 488609
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time6 days, 13:56:14 (hh:mm:ss)

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