C13H20N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H2ZK
FormulaC13H20N3O3
IUPAC InChI Key
NXKUQZLDZDLIFT-KWQFWETISA-N
IUPAC InChI
InChI=1S/C13H20N3O3/c1-8(12(18)15-2)16-13(19)11(14)7-9-3-5-10(17)6-4-9/h3-6,8,11,17H,7H2,1-2,14H3,(H,15,18)(H,16,19)/t8-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C
Number of atoms39
Net Charge1
Forcefieldmultiple
Molecule ID1193112
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 Time8:20:08 (hh:mm:ss)

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