N-(1,3-Benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide | C12H9N3O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)E61A
FormulaC12H9N3O6
IUPAC InChI Key
OATUWBJZTFRCCO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H9N3O6/c1-6-11(15(17)18)10(14-21-6)12(16)13-7-2-3-8-9(4-7)20-5-19-8/h2-4H,5H2,1H3,(H,13,16)
IUPAC Name
N-(1,3-benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
Common NameN-(1,3-Benzodioxol-5-yl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
Canonical SMILES (Daylight)
O=C(c1noc(c1[N+](=O)[O-])C)Nc1ccc2c(c1)OCO2
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID165787
ChemSpider ID20268751
ChEMBL ID 1454010
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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Data

Current Processing StateCompleted
Total Processing Time4:17:56 (hh:mm:ss)

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