5-Oxo-5H-dibenzo[a,d][7]annulene-3,7-dicarboxylicacid | C17H8O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N5O8
FormulaC17H8O5
IUPAC InChI Key
UUMFOXBZHHEMHR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H10O5/c18-15-13-7-11(16(19)20)5-3-9(13)1-2-10-4-6-12(17(21)22)8-14(10)15/h1-8H,(H,19,20)(H,21,22)
IUPAC Name
Common Name5-Oxo-5H-dibenzo[a,d][7]annulene-3,7-dicarboxylicacid
Canonical SMILES (Daylight)
OC(=O)c1ccc2c(c1)c(=O)c1cc(ccc1cc2)C(=O)O
Number of atoms30
Net Charge-2
Forcefieldmultiple
Molecule ID224955
ChemSpider ID34258646
ChEMBL ID 3274735
Visibility Public
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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
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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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