C18H23FNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WD8F
FormulaC18H23FNO2
IUPAC InChI Key
SJLIBEKIWILPIY-YLFCFFPRSA-N
IUPAC InChI
InChI=1S/C18H23FNO2/c1-3-10-20-14-8-9-16(20)17(18(21)22-2)15(11-14)12-4-6-13(19)7-5-12/h3-7,14-17,20H,1,8-11H2,2H3/t14-,15+,16+,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CC[NH]1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)c1ccc(cc1)F)C(=O)OC
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1769323
ChEMBL ID 48225
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:23:42 (hh:mm:ss)

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