Methyl4-[({[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl)amino]benzoate | C13H15ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AVLR
FormulaC13H15ClN2O4
IUPAC InChI Key
OTPODGQXPCDHKS-WJDWOHSUSA-N
IUPAC InChI
InChI=1S/C13H15ClN2O4/c1-8(2)11(14)16-20-13(18)15-10-6-4-9(5-7-10)12(17)19-3/h4-8H,1-3H3,(H,15,18)/b16-11-
IUPAC Name
methyl 4-[[(1-chloro-2-methylpropylidene)amino]oxycarbonylamino]benzoate
Common NameMethyl4-[({[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl)amino]benzoate
Canonical SMILES (Daylight)
COC(=O)c1ccc(cc1)NC(=O)O/N=C(/C(C)C)\Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335660
ChemSpider ID7834255
ChEMBL ID 1979269
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 Time3 days, 16:59:30 (hh:mm:ss)

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