Dibenzo[b,d]furan-3-amine | C12H9NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KV9Z
FormulaC12H9NO
IUPAC InChI Key
GHQCIALFYKYZGS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H9NO/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H,13H2
IUPAC Name
dibenzofuran-3-amine
Common NameDibenzo[b,d]furan-3-amine
Canonical SMILES (Daylight)
Nc1ccc2c(c1)oc1c2cccc1
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID62491
ChemSpider ID18900
ChEMBL ID 1622337
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time6 days, 10:03:51 (hh:mm:ss)

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