C14H13ClF3NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZD85
FormulaC14H13ClF3NO3
IUPAC InChI Key
YZQYQIZPZCPWTE-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C14H13ClF3NO3/c15-9-3-4-11-10(7-9)13(14(16,17)18,22-12(20)19-11)21-6-5-8-1-2-8/h3-4,7-8H,1-2,5-6H2,(H,19,20)/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cc2c(cc1)NC(=O)O[C@]2(C(F)(F)F)OCCC1CC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303953
ChEMBL ID 275846
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 5:22:12 (hh:mm:ss)

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