C14H17N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UG90
FormulaC14H17N2O4
IUPAC InChI Key
ZUASFFBDGJGAQI-CABZTGNLSA-N
IUPAC InChI
InChI=1S/C14H18N2O4/c1-9(15-10(2)17)13(18)16-12(14(19)20)8-11-6-4-3-5-7-11/h3-7,9,12H,8H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)/t9-,12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])Cc1ccccc1)C
Number of atoms37
Net Charge-1
Forcefieldmultiple
Molecule ID1191523
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7:54:02 (hh:mm:ss)

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