Metabolite Pefloxacin N-oxide
- Name
- Pefloxacin N-oxide
- Description
- Not Available
- Structure
Structure for Pefloxacin N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 349.3568
Monoisotopic: 349.143784348 - Chemical Formula
- C17H20FN3O4
- InChI Key
- LJTKAUAKTFMWRP-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H20FN3O4/c1-3-21(25)10-12(17(23)24)16(22)11-8-13(18)14(9-15(11)21)20-6-4-19(2)5-7-20/h8-10H,3-7H2,1-2H3,(H,23,24)
- IUPAC Name
- 3-carboxy-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinolin-1-ium-1-olate
- SMILES
- CC[N+]1([O-])C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00c0-3089000000-142fccd183b4e95f984c - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 194.6636339 predictedDarkChem Lite v0.1.0 [M-H]- 175.9368 predictedDeepCCS 1.0 (2019) [M+H]+ 195.6514339 predictedDarkChem Lite v0.1.0 [M+H]+ 178.29482 predictedDeepCCS 1.0 (2019) [M+Na]+ 195.1636339 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.38795 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060613
- ChemSpider
- 118880
- ChEBI
- 185805
- ZINC
- ZINC000005140195
- Predicted Properties
Property Value Source Water Solubility 0.795 mg/mL ALOGPS logP 0.59 ALOGPS logP -3.6 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 4.93 Chemaxon pKa (Strongest Basic) 6.78 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 83.91 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 101.71 m3·mol-1 Chemaxon Polarizability 34.95 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon