7-Hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one | C16H12O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)49SQ
FormulaC16H12O4
IUPAC InChI Key
AHLHZSCENKUUSF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12O4/c1-19-14-5-3-2-4-11(14)13-9-20-15-8-10(17)6-7-12(15)16(13)18/h2-9,17H,1H3
IUPAC Name
7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
Common Name7-Hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one
Canonical SMILES (Daylight)
COc1ccccc1c1coc2c(c1=O)ccc(c2)O
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID205902
ChemSpider ID4540529
ChEMBL ID 575073
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 Time34 days, 22:59:59 (hh:mm:ss)

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