1-(2-Azidoethyl)-3-chlorobenzene | C8H8ClN3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)49XR
FormulaC8H8ClN3
IUPAC InChI Key
JKJNLGSLECWVJE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H9ClN3/c9-8-3-1-2-7(6-8)4-5-11-12-10/h1-3,6,10H,4-5H2
IUPAC Name
Common Name1-(2-Azidoethyl)-3-chlorobenzene
Canonical SMILES (Daylight)
[N-]=[N+]=NCCc1cccc(c1)Cl
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID50776
ChemSpider ID34239622
ChEMBL ID 3236154
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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 Time16:43:25 (hh:mm:ss)

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