Metabolite N-phenylpropionamide
- Name
- N-phenylpropionamide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- UYP5ZQI00T
- CAS number
- Not Available
- Weight
- Average: 149.193
Monoisotopic: 149.084063978 - Chemical Formula
- C9H11NO
- InChI Key
- ZTHRQJQJODGZHV-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H11NO/c1-2-9(11)10-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,10,11)
- IUPAC Name
- N-phenylpropanamide
- SMILES
- [H]C1=C([H])C([H])=C(NC(=O)C([H])([H])C([H])([H])[H])C([H])=C1[H]
- Reactions
- Alfentanil N-phenylpropionamide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.6195888 predictedDarkChem Lite v0.1.0 [M-H]- 134.8784888 predictedDarkChem Lite v0.1.0 [M-H]- 143.99245 predictedDeepCCS 1.0 (2019) [M+H]+ 136.9095888 predictedDarkChem Lite v0.1.0 [M+H]+ 135.7668888 predictedDarkChem Lite v0.1.0 [M+H]+ 146.20738 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.8867888 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.0787888 predictedDarkChem Lite v0.1.0 [M+Na]+ 153.55621 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 11610
- ChEMBL
- CHEMBL1870645
- ZINC
- ZINC000000399967
- Predicted Properties
Property Value Source Water Solubility 2.8 mg/mL ALOGPS logP 1.54 ALOGPS logP 1.91 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 14.22 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 29.1 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 45.55 m3·mol-1 Chemaxon Polarizability 16.52 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon