4-Methyl-6,7-dimethoxycoumarin | C12H12O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A2JT
FormulaC12H12O4
IUPAC InChI Key
GBYDSYPGGDKWGZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3
IUPAC Name
6,7-dimethoxy-4-methylchromen-2-one
Common Name4-Methyl-6,7-dimethoxycoumarin
Canonical SMILES (Daylight)
COc1cc2oc(=O)cc(c2cc1OC)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID135909
ChemSpider ID70356
ChEMBL ID 1991600
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 Time11:50:16 (hh:mm:ss)

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