Metabolite N-OH-phenacetin
- Name
- N-OH-phenacetin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- BX808PYL73
- CAS number
- Not Available
- Weight
- Average: 195.218
Monoisotopic: 195.089543283 - Chemical Formula
- C10H13NO3
- InChI Key
- GPMYDZBSYQUDJZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H13NO3/c1-3-14-10-6-4-9(5-7-10)11(13)8(2)12/h4-7,13H,3H2,1-2H3
- IUPAC Name
- N-(4-ethoxyphenyl)-N-hydroxyacetamide
- SMILES
- [H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])C([H])([H])[H])N(O)C(=O)C([H])([H])[H]
- Reactions
- Phenacetin N-OH-phenacetin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 153.6957534 predictedDarkChem Lite v0.1.0 [M-H]- 149.67 predictedDeepCCS 1.0 (2019) [M+H]+ 154.3665534 predictedDarkChem Lite v0.1.0 [M+H]+ 151.64941 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.7684534 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.93326 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 27461
- ZINC
- ZINC000001759149
- Predicted Properties
Property Value Source Water Solubility 1.4 mg/mL ALOGPS logP 1.43 ALOGPS logP 1.05 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 8.96 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.77 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 52.12 m3·mol-1 Chemaxon Polarizability 20.57 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon