N-{[(5S)-3-(2,4-Dinitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylacetamide | C12H12N4O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2DUH
FormulaC12H12N4O7
IUPAC InChI Key
COIUPEKHXBQYPM-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C12H12N4O7/c1-7(17)13-5-9-6-14(12(18)23-9)10-3-2-8(15(19)20)4-11(10)16(21)22/h2-4,9H,5-6H2,1H3,(H,13,17)/t9-/m0/s1
IUPAC Name
Common NameN-{[(5S)-3-(2,4-Dinitrophenyl)-2-oxo-1,3-oxazolidin-5-yl]methylacetamide
Canonical SMILES (Daylight)
CC(=O)NC[C@@H]1OC(=O)N(C1)c1c(cc(cc1)N(=O)=O)N(=O)=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303932
ChemSpider ID23115238
ChEMBL ID 277358
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 Time2 days, 2:52:42 (hh:mm:ss)

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