C24H17FNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1MXI
FormulaC24H17FNO3
IUPAC InChI Key
NEXQXFGTUMKNDF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H19FNO3/c1-14-9-15(2)11-19(10-14)29-18-6-3-16(4-7-18)23-13-21(24(27)28)20-12-17(25)5-8-22(20)26-23/h3-7,9-13H,8H2,1-2H3,(H,27,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC1=CCC2=[N]=C(C=C(C2=C1)C(=O)O)c1ccc(cc1)Oc1cc(C)cc(c1)C
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2022477
ChEMBL ID 2385508
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 Time2:53:23 (hh:mm:ss)

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