1H-Benzo[7]annulene-1,4,7-trione | C11H6O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TOFR
FormulaC11H6O3
IUPAC InChI Key
HGNHRPJEEMWOBO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H6O3/c12-7-1-3-8-9(4-2-7)11(14)6-5-10(8)13/h1-6H
IUPAC Name
benzo[7]annulene-1,4,7-trione
Common Name1H-Benzo[7]annulene-1,4,7-trione
Canonical SMILES (Daylight)
O=c1ccc2c(cc1)C(=O)C=CC2=O
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID50201
ChemSpider ID318983
ChEMBL ID 1971808
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time6:48:49 (hh:mm:ss)

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