C19H20F3N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4UO3
FormulaC19H20F3N3O3
IUPAC InChI Key
VPGJNOZVPVIZJF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H21F3N3O3/c20-3-6-24-10-13(19(27)28)18(26)12-9-14(21)17(15(22)16(12)24)25-8-7-23-4-1-11(25)2-5-23/h9-11,23H,1-8H2,(H,27,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(c(c2)F)N1CC[N@H]2CC[C@@H]1CC2
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048698
ChEMBL ID 345695
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Time3:24:03 (hh:mm:ss)

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