4-Fluoro-2-hydroxybenzoicacid | C7H5FO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2PLR
FormulaC7H5FO3
IUPAC InChI Key
TTZOLDXHOCCNMF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H5FO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
IUPAC Name
4-fluoro-2-hydroxybenzoic acid
Common Name4-Fluoro-2-hydroxybenzoicacid
Canonical SMILES (Daylight)
Fc1ccc(c(c1)O)C(=O)O
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID42687
ChemSpider ID60980
ChEMBL ID 1650626
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time17 days, 3:03:05 (hh:mm:ss)

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