C13H10O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_W8O
FormulaC13H10O3
IUPAC InChI Key
BRJKRUMBXJWNJX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H10O3/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)16-12/h1-4,6-7,14-15H,5H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc2c(c1)Cc1c(O2)ccc(c1)O
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID18456
ChemSpider ID14034013
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 Time8:53:01 (hh:mm:ss)

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