5-Methoxy-1,2,3,4-tetrahydroisoquinoline | C10H14NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0TQG
FormulaC10H14NO
IUPAC InChI Key
OCTQHERSYITLHZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H14NO/c1-12-10-4-2-3-8-7-11-6-5-9(8)10/h2-4H,5-7,11H2,1H3
IUPAC Name
Common Name5-Methoxy-1,2,3,4-tetrahydroisoquinoline
Canonical SMILES (Daylight)
COc1cccc2c1CC[NH2]C2
Number of atoms26
Net Charge1
Forcefieldmultiple
Molecule ID74449
ChemSpider ID10565298
ChEMBL ID 70546
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time12:02:03 (hh:mm:ss)

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