4-(2-Oxido-4-phenoxy-1,2,5-oxadiazol-3-yl)benzenesulfonamide | C14H11N3O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JKFW
FormulaC14H11N3O5S
IUPAC InChI Key
MWSCTTINCOSEEY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13N3O5S/c15-23(19,20)12-8-6-10(7-9-12)13-14(16-22-17(13)18)21-11-4-2-1-3-5-11/h1-9,13,18H,(H2,15,19,20)
IUPAC Name
Common Name4-(2-Oxido-4-phenoxy-1,2,5-oxadiazol-3-yl)benzenesulfonamide
Canonical SMILES (Daylight)
[O-][n+]1onc(c1c1ccc(cc1)S(=O)(=O)N)Oc1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298746
ChemSpider ID58135028
ChEMBL ID 3309368
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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 Time2 days, 4:06:13 (hh:mm:ss)

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