Metabolite 2-cyclohexyl-2-phenylglycolic acid
- Name
- 2-cyclohexyl-2-phenylglycolic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 950K161U77
- CAS number
- Not Available
- Weight
- Average: 234.295
Monoisotopic: 234.12559444 - Chemical Formula
- C14H18O3
- InChI Key
- YTRNSQPXEDGWMR-CQSZACIVSA-N
- InChI
- InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/t14-/m1/s1
- IUPAC Name
- (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid
- SMILES
- OC(=O)[C@](O)(C1CCCCC1)C1=CC=CC=C1
- Reactions
- Oxybutynin 2-cyclohexyl-2-phenylglycolic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.77762 predictedDeepCCS 1.0 (2019) [M+H]+ 155.17319 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.20255 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 679582
- ZINC
- ZINC000000267942
- Predicted Properties
Property Value Source Water Solubility 0.719 mg/mL ALOGPS logP 2.57 ALOGPS logP 3.09 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 4.03 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 64.41 m3·mol-1 Chemaxon Polarizability 25.25 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