Metabolite A771726
- Name
- A771726
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 270.2073
Monoisotopic: 270.061612157 - Chemical Formula
- C12H9F3N2O2
- InChI Key
- UTNUDOFZCWSZMS-JXMROGBWSA-N
- InChI
- InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7+
- IUPAC Name
- (2E)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
- SMILES
- C\C(O)=C(\C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
- Reactions
- Leflunomide A771726
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.244469 predictedDarkChem Lite v0.1.0 [M-H]- 160.84836 predictedDeepCCS 1.0 (2019) [M+H]+ 166.397669 predictedDarkChem Lite v0.1.0 [M+H]+ 163.20638 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.713469 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.11671 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060945
- ChemSpider
- 10784053
- ChEMBL
- CHEMBL999
- ZINC
- ZINC000100054543
- Predicted Properties
Property Value Source Water Solubility 0.0124 mg/mL ALOGPS logP 2.3 ALOGPS logP 2.14 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 5.48 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 73.12 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 64.39 m3·mol-1 Chemaxon Polarizability 23.2 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