Methyl3-(4-bromophenyl)propanoate | C10H11BrO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VVWK
FormulaC10H11BrO2
IUPAC InChI Key
FKPYNBFWCSTPOT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11BrO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,4,7H2,1H3
IUPAC Name
methyl 3-(4-bromophenyl)propanoate
Common NameMethyl3-(4-bromophenyl)propanoate
Canonical SMILES (Daylight)
COC(=O)CCc1ccc(cc1)Br
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID70493
ChemSpider ID9622736
ChEMBL ID 2252094
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 Time11 days, 1:16:31 (hh:mm:ss)

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