Metabolite Levofloxacin-N-oxide

Name
Levofloxacin-N-oxide
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
UE0E2O42UC
CAS number
Not Available
Weight
Average: 377.372
Monoisotopic: 377.138698919
Chemical Formula
C18H20FN3O5
InChI Key
MVLAUMUQGRQERL-JTQLQIEISA-N
InChI
InChI=1S/C18H20FN3O5/c1-10-9-27-17-14-11(16(23)12(18(24)25)8-21(10)14)7-13(19)15(17)20-3-5-22(2,26)6-4-20/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
IUPAC Name
(2S)-7-fluoro-2-methyl-6-(1-methyl-1-oxo-1lambda5-piperazin-4-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0^{5,13}]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILES
[H][C@]1(C)COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2N1CCN(C)(=O)CC1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-186.07784
predicted
DeepCCS 1.0 (2019)
[M+H]+188.43584
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.96034
predicted
DeepCCS 1.0 (2019)
ChemSpider
9146070
ZINC
ZINC000022065454
Predicted Properties
PropertyValueSource
Water Solubility0.685 mg/mLALOGPS
logP-0.4ALOGPS
logP0.43Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)5.68Chemaxon
pKa (Strongest Basic)2.69Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area96.96 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity96.98 m3·mol-1Chemaxon
Polarizability37.38 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon