C7H11N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YAC6
FormulaC7H11N2O4
IUPAC InChI Key
OJEZODIGGOJWJW-BYPYZUCNSA-N
IUPAC InChI
InChI=1S/C7H12N2O4/c1-4(9-5(2)10)7(13)8-3-6(11)12/h4H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t4-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]C(=O)CNC(=O)[C@@H](NC(=O)C)C
Number of atoms24
Net Charge-1
Forcefieldmultiple
Molecule ID1189506
Visibility Public
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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 Time1:14:09 (hh:mm:ss)

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