Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42815
Common Name:	Enoxacin
Systematic Name:	1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
RefMet Name:	Enoxacin
Synonyms:	[PubChem Synonyms]
Exact Mass:	320.1285 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H17FN4O3
InChIKey:	IDYZIJYBMGIQMJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazanaphthalenes [C0004788]
ClassyFire subclass:	Naphthyridines [C0001857]
ClassyFire direct parent:	Naphthyridine carboxylic acids and derivatives [C0001858]
Massbank MS spectra:	View MS spectra
SMILES:	CCn1cc(c(=O)c2cc(c(nc12)N1CCNCC1)F)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3229
CHEBI ID:	157175
HMDB ID:	HMDB0014610
KEGG ID:	C06979
Chemspider ID:	3116
EPA CompTox DB:	DTXCID002984
Plant Metabolite Hub(Pmhub):	MS000002598

Calculated physicochemical properties (?):

Heavy Atoms:	23
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	269.78 Å3 molecule-1
Toplogical Polar Sufrace Area:	87.46 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	6
logP:	2.70
Molar Refractivity:	85.75
Fraction sp3 Carbons:	0.40
sp3 Carbons:	6

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