Metabolite Valdecoxib metabolite M9
- Name
- Valdecoxib metabolite M9
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- LQM255TK1N
- CAS number
- Not Available
- Weight
- Average: 330.358
Monoisotopic: 330.067427636 - Chemical Formula
- C16H14N2O4S
- InChI Key
- IAVWHASLRCBDDK-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H14N2O4S/c1-10-15(11-5-7-14(8-6-11)23(17,20)21)16(18-22-10)12-3-2-4-13(19)9-12/h2-9,19H,1H3,(H2,17,20,21)
- IUPAC Name
- 4-[3-(3-hydroxyphenyl)-5-methyl-1,2-oxazol-4-yl]benzene-1-sulfonamide
- SMILES
- CC1=C(C(=NO1)C1=CC(O)=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O
- Reactions
- Valdecoxib Valdecoxib metabolite M9
- Valdecoxib metabolite M9 Valdecoxib metabolite M3
- Valdecoxib metabolite M9 Valdecoxib metabolite M9 glucuronide
- Valdecoxib Valdecoxib metabolite M9
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.90213 predictedDeepCCS 1.0 (2019) [M+H]+ 175.26013 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.89006 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 32700325
- Predicted Properties
Property Value Source Water Solubility 0.0791 mg/mL ALOGPS logP 2.93 ALOGPS logP 2.52 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 9.41 Chemaxon pKa (Strongest Basic) 0.35 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 106.42 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 86.69 m3·mol-1 Chemaxon Polarizability 32.58 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