Metabolite Valdecoxib metabolite M8
- Name
- Valdecoxib metabolite M8
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Y69WDQ5EHC
- CAS number
- Not Available
- Weight
- Average: 315.344
Monoisotopic: 315.056528599 - Chemical Formula
- C16H13NO4S
- InChI Key
- LLWOSCPRJRUVST-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H13NO4S/c1-11-15(12-7-9-14(10-8-12)22(18,19)20)16(17-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,20)
- IUPAC Name
- 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonic acid
- SMILES
- CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(O)(=O)=O
- Reactions
- Valdecoxib Valdecoxib metabolite M2
- Valdecoxib metabolite M2 Valdecoxib metabolite M2 glucuronide
- Valdecoxib metabolite M2 Valdecoxib metabolite M7
- Valdecoxib metabolite M7 Valdecoxib metabolite M8
- Valdecoxib metabolite M2 Valdecoxib metabolite M5
- Valdecoxib metabolite M5 Valdecoxib metabolite M5 glucuronide
- Valdecoxib Valdecoxib metabolite M2
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.0357806 predictedDarkChem Lite v0.1.0 [M-H]- 169.29237 predictedDeepCCS 1.0 (2019) [M+H]+ 183.3661806 predictedDarkChem Lite v0.1.0 [M+H]+ 171.65038 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.5823806 predictedDarkChem Lite v0.1.0 [M+Na]+ 177.74352 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9740675
- ZINC
- ZINC000035824094
- Predicted Properties
Property Value Source Water Solubility 0.0406 mg/mL ALOGPS logP 1.41 ALOGPS logP 1.4 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) -1.9 Chemaxon pKa (Strongest Basic) 0.43 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 80.4 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 83.17 m3·mol-1 Chemaxon Polarizability 31.42 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon