4-Methoxy-3-(4-thiomorpholinylsulfonyl)benzoicacid | C12H14NO5S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)17BY
FormulaC12H14NO5S2
IUPAC InChI Key
JNOAXQMPDUXEHV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H15NO5S2/c1-18-10-3-2-9(12(14)15)8-11(10)20(16,17)13-4-6-19-7-5-13/h2-3,8H,4-7H2,1H3,(H,14,15)
IUPAC Name
4-methoxy-3-thiomorpholin-4-ylsulfonylbenzoic acid
Common Name4-Methoxy-3-(4-thiomorpholinylsulfonyl)benzoicacid
Canonical SMILES (Daylight)
COc1ccc(cc1S(=O)(=O)N1CCSCC1)C(=O)O
Number of atoms34
Net Charge-1
Forcefieldmultiple
Molecule ID323272
ChemSpider ID4964880
ChEMBL ID 1405605
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 Time9:22:27 (hh:mm:ss)

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