Metabolite (S)-4'-Hydroxypropafenone
- Name
- (S)-4'-Hydroxypropafenone
- Description
- Not Available
- Structure
Structure for (S)-4'-Hydroxypropafenone
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 357.45
Monoisotopic: 357.194008353 - Chemical Formula
- C21H27NO4
- InChI Key
- OKWVLRWZWPULGI-SFHVURJKSA-N
- InChI
- InChI=1S/C21H27NO4/c1-2-13-22-14-18(24)15-26-21-6-4-3-5-19(21)20(25)12-9-16-7-10-17(23)11-8-16/h3-8,10-11,18,22-24H,2,9,12-15H2,1H3/t18-/m0/s1
- IUPAC Name
- 1-{2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl}-3-(4-hydroxyphenyl)propan-1-one
- SMILES
- [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C(=O)C1=C(OC([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C([H])C([H])=C1[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.89702 predictedDeepCCS 1.0 (2019) [M+H]+ 179.62076 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.94969 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0121 mg/mL ALOGPS logP 2.73 ALOGPS logP 2.51 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 9.26 Chemaxon pKa (Strongest Basic) 9.87 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 78.79 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 102.19 m3·mol-1 Chemaxon Polarizability 40.8 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