C11H3NO7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CX0V
FormulaC11H3NO7
IUPAC InChI Key
MQUBIPWTACODSJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H9NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,13-15H,5H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCc1oc(c(c1O)O)Oc1ccc(cc1)N(=O)=O
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID20120
Visibility Public
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Format

Molecular Dynamics (MD) Files

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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 Time8:23:06 (hh:mm:ss)

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