Metabolite Glycopyrronium M9 Metabolite
- Name
- Glycopyrronium M9 Metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- XY6HY5ZM28
- CAS number
- Not Available
- Weight
- Average: 220.268
Monoisotopic: 220.109944375 - Chemical Formula
- C13H16O3
- InChI Key
- WFLUEQCOAQCQLP-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H16O3/c14-12(15)13(16,11-8-4-5-9-11)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)
- IUPAC Name
- 2-cyclopentyl-2-hydroxy-2-phenylacetic acid
- SMILES
- OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1
- Reactions
- Glycopyrronium Glycopyrronium M9 Metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 146.97011 predictedDeepCCS 1.0 (2019) [M+H]+ 149.36569 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.38306 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 88747
- ChEMBL
- CHEMBL1602552
- Predicted Properties
Property Value Source Water Solubility 1.86 mg/mL ALOGPS logP 2.14 ALOGPS logP 2.64 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 3.96 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 59.81 m3·mol-1 Chemaxon Polarizability 23.41 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