5-Bromo-N-{2-[2-(methylsulfonyl)ethoxy]ethyl-3-pyridinamine | C10H14BrN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KW75
FormulaC10H14BrN2O3S
IUPAC InChI Key
WKSGUDAFTUPIEM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H15BrN2O3S/c1-17(14,15)5-4-16-3-2-13-10-6-9(11)7-12-8-10/h6-8,13H,2-5H2,1H3
IUPAC Name
Common Name5-Bromo-N-{2-[2-(methylsulfonyl)ethoxy]ethyl-3-pyridinamine
Canonical SMILES (Daylight)
Brc1cncc(c1)NCCOCCS(=O)(=O)C
Number of atoms31
Net Charge-1
Forcefieldmultiple
Molecule ID227038
ChemSpider ID30463882
ChEMBL ID 3466764
Visibility Public
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1H NMR Spectrum

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Processing Information

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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
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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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