C20H14F3NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2A77
FormulaC20H14F3NO5
IUPAC InChI Key
DMHKJFJREXTZCV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15F3NO5/c1-10-7-16(18-12-3-2-4-13(12)19(25)29-17(18)8-10)28-15-6-5-11(20(21,22)23)9-14(15)24(26)27/h5-9H,2-4H2,1H3,(H,26,27)
IUPAC Name
7-methyl-9-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
Common Name
Canonical SMILES (Daylight)
Cc1cc(Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F)c2c(c1)oc(=O)c1c2CCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719513
ChEMBL ID 1331747
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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Current Processing StateCompleted
Total Processing Time3:14:26 (hh:mm:ss)

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