Metabolomics Structure Database

 
MW REGNO: 67777
Common Name:ZINC04099034
Systematic Name:6-fluoro-1-(4-fluorophenyl)-7-(4-methylpiperazin-1-yl)-4-oxo-quinoline-3-carboxylic acid
Synonyms:Difloxacin; Difloxacin [INN]; Difloxacin (INN) [PubChem Synonyms]
Exact Mass:
399.1394 (neutral)    Calculate m/z:
Formula:C21H19F2N3O3
InChIKey:NOCJXYPHIIZEHN-UHFFFAOYSA-N
ClassyFire superclass:Organoheterocyclic compounds [C0000002]
ClassyFire class:Quinolines and derivatives [C0001253]
ClassyFire subclass:Phenylquinolines [C0002348]
ClassyFire direct parent:Phenylquinolines [C0002348]
Massbank MS spectra:View MS spectra
SMILES:CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1)F)C(=O)O
Studies:Available studies(via PubChem CID)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:56206
HMDB ID:HMDB0251259
KEGG ID:C11234
Plant Metabolite Hub(Pmhub):MS000002083

Calculated physicochemical properties (?):

Heavy Atoms: 29  
Rings: 4  
Aromatic Rings: 3  
Rotatable Bonds: 3  
van der Waals Molecular volume: 337.47 Å3 molecule-1  
Toplogical Polar Sufrace Area: 65.78 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 6  
logP: 4.76  
Molar Refractivity: 108.20  
Fraction sp3 Carbons: 0.24  
sp3 Carbons: 5  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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