C9H7O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ENO
FormulaC9H7O4
IUPAC InChI Key
KKADPXVIOXHVKN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)CC(=O)C(=[O-])O
Number of atoms20
Net Charge-1
Forcefieldmultiple
Molecule ID10264
ChEMBL ID 607712
PDB hetId ENO
Visibility Public
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Format

Molecular Dynamics (MD) 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 Time1 day, 14:31:47 (hh:mm:ss)

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