methylp-toluate | C9H10O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IFKY
FormulaC9H10O2
IUPAC InChI Key
QSSJZLPUHJDYKF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3
IUPAC Name
Methyl 4-methylbenzoate
Common Namemethylp-toluate
Canonical SMILES (Daylight)
COC(=O)c1ccc(cc1)C
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID53102
ChemSpider ID7175
ChEMBL ID 1480173
Visibility Public
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Format

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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Current Processing StateCompleted
Total Processing Time3 days, 3:15:36 (hh:mm:ss)

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