C17H16F2N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F8AU
FormulaC17H16F2N4O5
IUPAC InChI Key
QTIJUWLXRCDICR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18F2N4O5/c18-11-6-12(19)8-13(7-11)28-17-9-14(20-21-4-2-1-3-5-21)15(22(24)25)10-16(17)23(26)27/h6-10,20H,1-5H2,(H,24,25)(H,26,27)
IUPAC Name
N-[5-(3,5-difluorophenoxy)-2,4-dinitrophenyl]piperidin-1-amine
Common Name
Canonical SMILES (Daylight)
Fc1cc(F)cc(c1)Oc1cc(NN2CCCCC2)c(cc1[N+](=O)[O-])[N+](=O)[O-]
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805139
ChEMBL ID 1593668
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 Time4:44:25 (hh:mm:ss)

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