C19H16FN3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8177
FormulaC19H16FN3O4
IUPAC InChI Key
WGUBQKOJGRGIEG-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C19H17FN3O4/c20-17-4-2-1-3-16(17)14-7-5-13(6-8-14)11-26-15-9-22-10-18(23(24)25)21-19(22)27-12-15/h1-8,10,15H,9,11-12H2,(H,24,25)/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccccc1c1ccc(cc1)CO[C@@H]1COC2=[N]=[C](=CN2C1)[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713563
ChEMBL ID 570329
Visibility Public
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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 Time2:29:38 (hh:mm:ss)

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