Metabolite Lumiracoxib metabolite M15

Name
Lumiracoxib metabolite M15
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
143TZ5O2NI
CAS number
Not Available
Weight
Average: 305.688
Monoisotopic: 305.025499071
Chemical Formula
C15H9ClFNO3
InChI Key
CYWNCAUMMWNHKA-UHFFFAOYSA-N
InChI
InChI=1S/C15H9ClFNO3/c16-10-2-1-3-11(17)14(10)18-12-5-4-8(15(20)21)6-9(12)7-13(18)19/h1-6H,7H2,(H,20,21)
IUPAC Name
1-(2-chloro-6-fluorophenyl)-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid
SMILES
OC(=O)C1=CC=C2N(C(=O)CC2=C1)C1=C(Cl)C=CC=C1F
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0049000000-8cd81db3c7c1b7cef038
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0019000000-40d8802856ba3257927d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0097000000-94e488293fe11037d644
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ik9-0094000000-97be58e6ac4175cbf3d0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0290000000-826fcf6e3d6b49f7edf1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0971000000-a68e44084d4d51dd53a4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.36124
predicted
DeepCCS 1.0 (2019)
[M+H]+161.71931
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.94844
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0376 mg/mLALOGPS
logP2.7ALOGPS
logP3Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.05Chemaxon
pKa (Strongest Basic)-5.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area57.61 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity74.76 m3·mol-1Chemaxon
Polarizability28.18 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon