Metabolite Moclobemide M6
- Name
- Moclobemide M6
- Description
- Not Available
- Structure
Structure for Moclobemide M6
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 300.74
Monoisotopic: 300.0876847 - Chemical Formula
- C13H17ClN2O4
- InChI Key
- JEHNMZSZZMESQU-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H17ClN2O4/c14-11-3-1-10(2-4-11)13(18)15-5-6-16(19)7-8-20-9-12(16)17/h1-4,12,17H,5-9H2,(H,15,18)
- IUPAC Name
- 4-chloro-N-[2-(3-hydroxy-4-oxo-4lambda5-morpholin-4-yl)ethyl]benzamide
- SMILES
- OC1COCCN1(=O)CCNC(=O)C1=CC=C(Cl)C=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.88942 predictedDeepCCS 1.0 (2019) [M+H]+ 168.24742 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.34056 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.318 mg/mL ALOGPS logP -0.63 ALOGPS logP -0.037 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 11.24 Chemaxon pKa (Strongest Basic) -0.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 85.44 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 75.01 m3·mol-1 Chemaxon Polarizability 29.68 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