N-Hydroxy-4-iodobenzamide | C7H6INO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A4V4
FormulaC7H6INO2
IUPAC InChI Key
HXIKIQLHKIBCOH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H6INO2/c8-6-3-1-5(2-4-6)7(10)9-11/h1-4,11H,(H,9,10)
IUPAC Name
N-Hydroxy-4-iodobenzamide
Common NameN-Hydroxy-4-iodobenzamide
Canonical SMILES (Daylight)
ONC(=O)c1ccc(cc1)I
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID43349
ChemSpider ID535087
ChEMBL ID 155287
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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Data

Current Processing StateCompleted
Total Processing Time17 days, 18:53:25 (hh:mm:ss)

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