N'-[(E)-(3,5-Dibromo-2,4-dihydroxyphenyl)methylene]-2-furohydrazide | C12H8Br2N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XKYO
FormulaC12H8Br2N2O4
IUPAC InChI Key
BVJKNBGHEVZVFQ-PJQLUOCWSA-N
IUPAC InChI
InChI=1S/C12H8Br2N2O4/c13-7-4-6(10(17)9(14)11(7)18)5-15-16-12(19)8-2-1-3-20-8/h1-5,17-18H,(H,16,19)/b15-5+
IUPAC Name
Common NameN'-[(E)-(3,5-Dibromo-2,4-dihydroxyphenyl)methylene]-2-furohydrazide
Canonical SMILES (Daylight)
O=C(c1ccco1)N/N=C/c1cc(Br)c(c(c1O)Br)O
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID129425
ChemSpider ID24695955
ChEMBL ID 473846
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time16:54:28 (hh:mm:ss)

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