(3S)-7-Bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline | C10H12BrN | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1L07
FormulaC10H12BrN
IUPAC InChI Key
ROFNCPGXJWHJIZ-ZETCQYMHSA-N
IUPAC InChI
InChI=1S/C10H12BrN/c1-7-4-8-2-3-10(11)5-9(8)6-12-7/h2-3,5,7,12H,4,6H2,1H3/t7-/m0/s1
IUPAC Name
Common Name(3S)-7-Bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline
Canonical SMILES (Daylight)
C[C@@H]1NCc2c(C1)ccc(c2)Br
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID66521
ChemSpider ID32788406
ChEMBL ID 200375
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time9 days, 3:28:38 (hh:mm:ss)

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