3-[(3-exo)-8-Azabicyclo[3.2.1]oct-3-yloxy]benzonitrile | C14H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AN6U
FormulaC14H16N2O
IUPAC InChI Key
OGKOSOTXSHSDIP-DABQJJPHSA-N
IUPAC InChI
InChI=1S/C14H16N2O/c15-9-10-2-1-3-13(6-10)17-14-7-11-4-5-12(8-14)16-11/h1-3,6,11-12,14,16H,4-5,7-8H2/t11-,12+,14-
IUPAC Name
Common Name3-[(3-exo)-8-Azabicyclo[3.2.1]oct-3-yloxy]benzonitrile
Canonical SMILES (Daylight)
N#Cc1cccc(c1)O[C@@H]1C[C@H]2CC[C@@H](C1)N2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249549
ChemSpider ID26380706
ChEMBL ID 1644483
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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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 Time17:54:01 (hh:mm:ss)

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