Metabolite Desvenlafaxine N-oxide
- Name
- Desvenlafaxine N-oxide
- Description
- Not Available
- Structure
Structure for Desvenlafaxine N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 279.38
Monoisotopic: 279.183443669 - Chemical Formula
- C16H25NO3
- InChI Key
- CZFVXEWRFNKSSC-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H25NO3/c1-17(2,20)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
- IUPAC Name
- 2-(1-hydroxycyclohexyl)-2-(4-hydroxyphenyl)-N,N-dimethylethanamine oxide
- SMILES
- C[N+](C)([O-])CC(C1=CC=C(O)C=C1)C1(O)CCCCC1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.1884 predictedDeepCCS 1.0 (2019) [M+H]+ 159.58675 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.5121 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0841 mg/mL ALOGPS logP 0.45 ALOGPS logP 1.47 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 9.9 Chemaxon pKa (Strongest Basic) 4.34 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.52 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 80.59 m3·mol-1 Chemaxon Polarizability 31.21 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon