C24H12F12N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MXXR
FormulaC24H12F12N2O3
IUPAC InChI Key
UKZNKVWXDNLGEG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H12F12N2O3/c25-21(26,27)10-4-11(22(28,29)30)7-14(6-10)37-19(40)16-2-1-3-17(18(16)39)20(41)38-15-8-12(23(31,32)33)5-13(9-15)24(34,35)36/h1-9,39H,(H,37,40)(H,38,41)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1cccc(c1O)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID367044
Visibility Public
Molecule Tags

Format

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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 Time0:09:21 (hh:mm:ss)

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