C13H20N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9H4C
FormulaC13H20N3O2
IUPAC InChI Key
DJMGLYRLZLKRIY-ONGXEEELSA-N
IUPAC InChI
InChI=1S/C13H20N3O2/c1-9(12(17)15-2)16-13(18)11(14)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2,14H3,(H,15,17)(H,16,18)/t9-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])C
Number of atoms38
Net Charge1
Forcefieldmultiple
Molecule ID1191524
Visibility Public
Molecule Tags

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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 Time8:47:59 (hh:mm:ss)

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