N'-[(E)-(5-Bromo-2-hydroxyphenyl)methylene]-4-nitrobenzohydrazide | C14H10BrN3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GAE4
FormulaC14H10BrN3O4
IUPAC InChI Key
AEOBWMRJEBYMBJ-LZYBPNLTSA-N
IUPAC InChI
InChI=1S/C14H10BrN3O4/c15-11-3-6-13(19)10(7-11)8-16-17-14(20)9-1-4-12(5-2-9)18(21)22/h1-8,19H,(H,17,20)/b16-8+
IUPAC Name
Common NameN'-[(E)-(5-Bromo-2-hydroxyphenyl)methylene]-4-nitrobenzohydrazide
Canonical SMILES (Daylight)
Brc1ccc(c(c1)/C=N/NC(=O)c1ccc(cc1)[N+](=O)[O-])O
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID203335
ChemSpider ID12113908
ChEMBL ID 555607
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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Topology History

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 Time34 days, 22:59:59 (hh:mm:ss)

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