C18H22BrFNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R4HT
FormulaC18H22BrFNO2
IUPAC InChI Key
MLBIOJLPLKIZSR-GCUJNJAQSA-N
IUPAC InChI
InChI=1S/C18H22BrFNO2/c19-7-6-12-2-1-3-13(10-12)15-11-14-4-5-16(21-14)17(15)18(22)23-9-8-20/h1-3,6-7,10,14-17H,4-5,8-9,11,21H2/b7-6-/t14-,15+,16+,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FCCOC(=O)[C@H]1[C@H]2CC[C@H]([NH2]2)C[C@@H]1c1cccc(c1)/C=C\Br
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1781270
ChEMBL ID 525952
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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Data

Current Processing StateCompleted
Total Processing Time2:26:42 (hh:mm:ss)

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