(1-Hydroxy-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)aceticacid | C17H14O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7K8G
FormulaC17H14O4
IUPAC InChI Key
PQOQARPAPRNBTE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14O4/c18-15(19)9-11-6-8-14-13(16(11)20)7-5-10-3-1-2-4-12(10)17(14)21/h1-4,6,8,20H,5,7,9H2,(H,18,19)
IUPAC Name
Common Name(1-Hydroxy-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)aceticacid
Canonical SMILES (Daylight)
OC(=O)Cc1ccc2c(c1O)CCc1c(C2=O)cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID307242
ChemSpider ID23167369
ChEMBL ID 74436
Visibility Public
Molecule Tags

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, 20:30:44 (hh:mm:ss)

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