Carbazole | C12H9N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_NLG
FormulaC12H9N
IUPAC InChI Key
UJOBWOGCFQCDNV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H
IUPAC Name
9H-Carbazole
Common NameCarbazole
Canonical SMILES (Daylight)
c1ccc2c(c1)[nH]c1c2cccc1
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID7252
ChemSpider ID6593
ChEMBL ID 243580
PDB hetId 9CA
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time8:48:57 (hh:mm:ss)

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