Metabolite Valdecoxib metabolite M5
- Name
- Valdecoxib metabolite M5
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- JM8DJL2BPW
- CAS number
- Not Available
- Weight
- Average: 346.358
Monoisotopic: 346.062342258 - Chemical Formula
- C16H14N2O5S
- InChI Key
- QUJNXRZCTHMBKO-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H14N2O5S/c19-10-14-15(16(17-23-14)12-4-2-1-3-5-12)11-6-8-13(9-7-11)24(21,22)18-20/h1-9,18-20H,10H2
- IUPAC Name
- N-hydroxy-4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]benzene-1-sulfonamide
- SMILES
- OCC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(=O)(=O)NO
- 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 M1
- Valdecoxib metabolite M1 Valdecoxib metabolite M1 glucuronide
- Valdecoxib metabolite M1 Valdecoxib metabolite M5
- Valdecoxib metabolite M1 Valdecoxib metabolite M4
- Valdecoxib metabolite M1 Valdecoxib metabolite M3
- Valdecoxib metabolite M3 Valdecoxib metabolite M3 glucuronide
- Valdecoxib Valdecoxib metabolite M2
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.25748 predictedDeepCCS 1.0 (2019) [M+H]+ 174.6155 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.44753 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.101 mg/mL ALOGPS logP 2.45 ALOGPS logP 1.77 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 9.12 Chemaxon pKa (Strongest Basic) -0.89 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 112.66 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 88.02 m3·mol-1 Chemaxon Polarizability 33.7 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