4-[(3-Methylphenyl)sulfamoyl]benzoicacid | C14H12NO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8NFO
FormulaC14H12NO4S
IUPAC InChI Key
ULGYWQQMESUOQJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13NO4S/c1-10-3-2-4-12(9-10)15-20(18,19)13-7-5-11(6-8-13)14(16)17/h2-9,15H,1H3,(H,16,17)
IUPAC Name
Common Name4-[(3-Methylphenyl)sulfamoyl]benzoicacid
Canonical SMILES (Daylight)
Cc1cccc(c1)NS(=O)(=O)c1ccc(cc1)C(=O)O
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID235967
ChemSpider ID22252557
ChEMBL ID 227410
Visibility Public
Molecule Tags

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 Time34 days, 22:59:59 (hh:mm:ss)

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