C16H14Cl2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MD3L
FormulaC16H14Cl2O4
IUPAC InChI Key
OJAQHGSUGFPQST-VOTSOKGWSA-N
IUPAC InChI
InChI=1S/C16H14Cl2O4/c1-20-9-11-14(22-16(19)8-15(11)21-2)7-6-10-12(17)4-3-5-13(10)18/h3-8H,9H2,1-2H3/b7-6+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCc1c(OC)cc(=O)oc1/C=C/c1c(Cl)cccc1Cl
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371267
ChEMBL ID 1099213
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:06:04 (hh:mm:ss)

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