Methyl3,5-dihydroxy-4-methoxybenzoate | C9H10O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZLTM
FormulaC9H10O5
IUPAC InChI Key
SUGIJIFASYORQN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H10O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4,10-11H,1-2H3
IUPAC Name
methyl 3,5-dihydroxy-4-methoxybenzoate
Common NameMethyl3,5-dihydroxy-4-methoxybenzoate
Canonical SMILES (Daylight)
COC(=O)c1cc(O)c(c(c1)O)OC
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID67087
ChemSpider ID4477962
ChEMBL ID 491990
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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Data

Current Processing StateCompleted
Total Processing Time9 days, 5:24:24 (hh:mm:ss)

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