R-Ketoprofen | C16H14O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZFW7
FormulaC16H14O3
IUPAC InChI Key
DKYWVDODHFEZIM-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m1/s1
IUPAC Name
(2R)-2-[3-(benzoyl)phenyl]propanoic acid
Common NameR-Ketoprofen
Canonical SMILES (Daylight)
OC(=O)[C@@H](c1cccc(c1)C(=O)c1ccccc1)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID22071
ChemSpider ID157105
ChEMBL ID 372052
Visibility Public
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1H NMR Spectrum

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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 Time19:19:14 (hh:mm:ss)

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