C8H13N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L7FZ
FormulaC8H13N2O4S
IUPAC InChI Key
MYFLHXDNQFSQLU-NJGYIYPDSA-N
IUPAC InChI
InChI=1S/C8H14N2O4S/c1-4(9-5(2)11)7(12)10-6(3-15)8(13)14/h4,6,15H,3H2,1-2H3,(H,9,11)(H,10,12)(H,13,14)/t4-,6-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)C)C
Number of atoms28
Net Charge-1
Forcefieldmultiple
Molecule ID1187618
Visibility Public
Molecule Tags

Format

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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 Time3:09:27 (hh:mm:ss)

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