C18H19FN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J8T3
FormulaC18H19FN2O4
IUPAC InChI Key
PBPUQPAIZOWRCT-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C18H20FN2O4/c1-13(7-8-14-5-3-2-4-6-14)20-18(22)12-25-17-11-15(19)9-10-16(17)21(23)24/h2-6,9-11,13H,7-8,12H2,1H3,(H,20,22)(H,23,24)/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](NC(=O)COc1cc(F)ccc1[N+](=O)[O-])CCc1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801056
ChEMBL ID 1509545
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time3:03:54 (hh:mm:ss)

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