C8H9NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)27OG
FormulaC8H9NO3
IUPAC InChI Key
ZXKGBKCDVCXESR-DAXSKMNVSA-N
IUPAC InChI
InChI=1S/C8H10NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,6,10-11H,3H2,1H3/b7-4-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=[N]=C[C@@H](/C(=C/O)/C1=O)CO
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID579736
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 Time34 days, 22:59:59 (hh:mm:ss)

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