(4-Bromo-2-formylphenoxy)aceticacid | C9H7BrO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EBB6
FormulaC9H7BrO4
IUPAC InChI Key
KXRYNWDCFUKVNN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H7BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-4H,5H2,(H,12,13)
IUPAC Name
2-(4-bromo-2-formylphenoxy)acetic acid
Common Name(4-Bromo-2-formylphenoxy)aceticacid
Canonical SMILES (Daylight)
O=Cc1cc(Br)ccc1OCC(=O)O
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID52133
ChemSpider ID839026
ChEMBL ID 385009
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 Time1 day, 3:16:48 (hh:mm:ss)

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