N'-[(4-Fluorophenyl)sulfonyl]-2-methoxybenzohydrazide | C14H13FN2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)O1RN
FormulaC14H13FN2O4S
IUPAC InChI Key
KFXJXTMIQWDOBY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13FN2O4S/c1-21-13-5-3-2-4-12(13)14(18)16-17-22(19,20)11-8-6-10(15)7-9-11/h2-9,17H,1H3,(H,16,18)
IUPAC Name
N'-(4-fluorophenyl)sulfonyl-2-methoxybenzohydrazide
Common NameN'-[(4-Fluorophenyl)sulfonyl]-2-methoxybenzohydrazide
Canonical SMILES (Daylight)
COc1ccccc1C(=O)NNS(=O)(=O)c1ccc(cc1)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320387
ChemSpider ID708478
ChEMBL ID 1307803
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time13:05:01 (hh:mm:ss)

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