Oxo(pentafluorophenyl)aceticacid | C8HF5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KAR2
FormulaC8HF5O3
IUPAC InChI Key
LSBXSIGZDLYSIY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8HF5O3/c9-2-1(7(14)8(15)16)3(10)5(12)6(13)4(2)11/h(H,15,16)
IUPAC Name
2-oxo-2-(2,3,4,5,6-pentafluorophenyl)acetic acid
Common NameOxo(pentafluorophenyl)aceticacid
Canonical SMILES (Daylight)
OC(=O)C(=O)c1c(F)c(F)c(c(c1F)F)F
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID43193
ChemSpider ID9314331
ChEMBL ID 59106
Visibility Public
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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 Time17 days, 20:53:08 (hh:mm:ss)

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