3-Acetyl-2-methyl-4-oxo-4H-chromen-7-ylacetate | C14H12O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OB87
FormulaC14H12O5
IUPAC InChI Key
PHLULDGPJDZDGA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12O5/c1-7(15)13-8(2)18-12-6-10(19-9(3)16)4-5-11(12)14(13)17/h4-6H,1-3H3
IUPAC Name
(3-acetyl-2-methyl-4-oxochromen-7-yl) acetate
Common Name3-Acetyl-2-methyl-4-oxo-4H-chromen-7-ylacetate
Canonical SMILES (Daylight)
CC(=O)Oc1ccc2c(c1)oc(c(c2=O)C(=O)C)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID180655
ChemSpider ID11019227
ChEMBL ID 242682
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 Time17 days, 19:04:23 (hh:mm:ss)

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