C19H17BrO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3PUO
FormulaC19H17BrO6
IUPAC InChI Key
AKMQKUOAOZACCJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17BrO6/c1-22-14-7-10(8-15(23-2)18(14)25-4)13-6-11-5-12(20)9-16(24-3)17(11)26-19(13)21/h5-9H,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(cc(c1OC)OC)c1cc2cc(Br)cc(c2oc1=O)OC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755210
ChEMBL ID 3359873
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 Time2:02:03 (hh:mm:ss)

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