C9H13N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6UWZ
FormulaC9H13N2O6
IUPAC InChI Key
VKDFHPOXOFZCEN-NJGYIYPDSA-N
IUPAC InChI
InChI=1S/C9H14N2O6/c1-4(10-5(2)12)8(15)11-6(9(16)17)3-7(13)14/h4,6H,3H2,1-2H3,(H,10,12)(H,11,15)(H,13,14)(H,16,17)/t4-,6-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C[C@@H](C(=O)[O-])NC(=O)[C@@H](NC(=O)C)C
Number of atoms30
Net Charge-1
Forcefieldmultiple
Molecule ID1187032
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 Time2:58:09 (hh:mm:ss)

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