C20H15F2N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RAHX
FormulaC20H15F2N2O4
IUPAC InChI Key
UAUWFPKYTXZTNU-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C20H17F2N2O4/c1-8-4-11(5-9(2)23-8)13-15(21)16(22)14-17-19(13)28-7-10(3)24(17)6-12(18(14)25)20(26)27/h4,6,10H,5,7H2,1-3H3,(H,26,27)/t10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=[N]=C(C)C=C(C1)c1c(F)c(F)c2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1769266
ChEMBL ID 45881
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:54:05 (hh:mm:ss)

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