C21H13ClFN3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IESV
FormulaC21H13ClFN3O4
IUPAC InChI Key
CTSRETZHBPTRJI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H14ClFN3O4/c22-16-9-12(5-7-17(16)23)24-20(27)11-25-18-4-2-1-3-14(18)21(28)15-10-13(26(29)30)6-8-19(15)25/h1-10H,11H2,(H,24,27)(H,29,30)
IUPAC Name
N-(3-chloro-4-fluorophenyl)-2-(2-nitro-9-oxoacridin-10-yl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Cn1c2ccccc2c(=O)c2c1ccc(c2)[N+](=O)[O-])Nc1ccc(c(c1)Cl)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713778
ChEMBL ID 582453
Visibility Public
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NMR Parameters

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 Time3:46:21 (hh:mm:ss)

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