Metabolite Lumiracoxib metabolite M21

Name
Lumiracoxib metabolite M21
Description
Not Available
Structure
Synonyms
Not Available
UNII
BWY4M9ECD7
CAS number
Not Available
Weight
Average: 309.72
Monoisotopic: 309.056799199
Chemical Formula
C15H13ClFNO3
InChI Key
PREBINJQDJNORC-UHFFFAOYSA-N
InChI
InChI=1S/C15H13ClFNO3/c16-11-2-1-3-12(17)15(11)18-13-5-4-9(8-19)6-10(13)7-14(20)21/h1-6,18-19H,7-8H2,(H,20,21)
IUPAC Name
2-{2-[(2-chloro-6-fluorophenyl)amino]-5-(hydroxymethyl)phenyl}acetic acid
SMILES
OCC1=CC=C(NC2=C(Cl)C=CC=C2F)C(CC(O)=O)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0029000000-f1be92d0e92e9eacd904
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0029000000-4626760a9b54e38fbc11
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0096000000-fb298a4b16e8d5bb7fba
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-4090000000-85f07014cac531d2f6e8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-0290000000-ba860239d14e5d5f3392
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-7290000000-2af9725d49c5a2afbcf5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.20786
predicted
DeepCCS 1.0 (2019)
[M+H]+169.56589
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.6591
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0236 mg/mLALOGPS
logP3.36ALOGPS
logP3.03Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.99Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area69.56 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity77.69 m3·mol-1Chemaxon
Polarizability29.56 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon