C9H4Cl2N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SKA
FormulaC9H4Cl2N
IUPAC InChI Key
YNSNVNIZJMHCFV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H8Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-4H,5,12H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc2c(c1Cl)C[NH2]C=C2
Number of atoms16
Net Charge1
Forcefieldmultiple
Molecule ID91
Visibility Public
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Format

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 Time4:18:43 (hh:mm:ss)

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