Metabolite Levocetirizine N-dealkylated and Aromatic Hydroxylated Metabolite (M9)
- Name
- Levocetirizine N-dealkylated and Aromatic Hydroxylated Metabolite (M9)
- Description
- Not Available
- Structure
Structure for Levocetirizine N-dealkylated and Aromatic Hydroxylated Metabolite (M9)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 234.68
Monoisotopic: 234.0447573 - Chemical Formula
- C13H11ClO2
- InChI Key
- FPEZWQDQFWRURM-ZDUSSCGKSA-N
- InChI
- InChI=1S/C13H11ClO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,15-16H/t13-/m0/s1
- IUPAC Name
- 4-[(R)-(4-chlorophenyl)(hydroxy)methyl]phenol
- SMILES
- O[C@H](C1=CC=C(O)C=C1)C1=CC=C(Cl)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 155.38367 predictedDeepCCS 1.0 (2019) [M+H]+ 157.77922 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.69174 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 3.29 Chemaxon pKa (Strongest Acidic) 9.47 Chemaxon pKa (Strongest Basic) -3.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 63.94 m3·mol-1 Chemaxon Polarizability 23.72 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