7-methoxyflavone | C16H12O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HRVK
FormulaC16H12O3
IUPAC InChI Key
QKNDCRMJDZLFEG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-10H,1H3
IUPAC Name
7-methoxy-2-phenylchromen-4-one
Common Name7-methoxyflavone
Canonical SMILES (Daylight)
COc1ccc2c(c1)oc(cc2=O)c1ccccc1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID175962
ChemSpider ID409827
ChEMBL ID 16782
Visibility Public
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1H NMR Spectrum

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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 Time2 days, 2:23:44 (hh:mm:ss)

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