C10H16N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7OFM
FormulaC10H16N2O4
IUPAC InChI Key
OCJNSAUYDHPMES-XPUUQOCRSA-N
IUPAC InChI
InChI=1S/C10H16N2O4/c1-6(11-7(2)13)9(14)12-5-3-4-8(12)10(15)16/h6,8H,3-5H2,1-2H3,(H,11,13)(H,15,16)/t6-,8-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID1193165
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time7:22:04 (hh:mm:ss)

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