C9H20N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)90Q1
FormulaC9H20N3O2S
IUPAC InChI Key
LJDCOLCXIAWCFK-BQBZGAKWSA-N
IUPAC InChI
InChI=1S/C9H20N3O2S/c1-6(8(13)11-2)12-9(14)7(10)4-5-15-3/h6-7H,4-5H2,1-3,10H3,(H,11,13)(H,12,14)/t6-,7-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CSCC[C@@H](C(=O)N[C@H](C(=O)NC)C)[NH3+]
Number of atoms35
Net Charge1
Forcefieldmultiple
Molecule ID1191520
Visibility Public
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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 Time3:42:26 (hh:mm:ss)

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