3-Methoxy-4-nitro-N'-[(E)-(5-nitro-2-thienyl)methylene]benzohydrazide | C13H10N4O6S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GX4O
FormulaC13H10N4O6S
IUPAC InChI Key
AFMXSORSJVZRJS-VGOFMYFVSA-N
IUPAC InChI
InChI=1S/C13H10N4O6S/c1-23-11-6-8(2-4-10(11)16(19)20)13(18)15-14-7-9-3-5-12(24-9)17(21)22/h2-7H,1H3,(H,15,18)/b14-7+
IUPAC Name
Common Name3-Methoxy-4-nitro-N'-[(E)-(5-nitro-2-thienyl)methylene]benzohydrazide
Canonical SMILES (Daylight)
COc1cc(ccc1[N+](=O)[O-])C(=O)N/N=C/c1ccc(s1)[N+](=O)[O-]
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274517
ChemSpider ID23342310
ChEMBL ID 492830
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 Time1 day, 23:37:13 (hh:mm:ss)

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