C11H13NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4R6E
FormulaC11H13NO4
IUPAC InChI Key
OJVGMQBBSUOETF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H13NO4/c1-2-5-12-9-6-7(10(13)14)3-4-8(9)11(15)16/h3-4,6,12H,2,5H2,1H3,(H,13,14)(H,15,16)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCNc1cc(ccc1C(=O)O)C(=O)O
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID355818
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time15:28:10 (hh:mm:ss)

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