Metabolite Moclobemide M1
- Name
- Moclobemide M1
- Description
- Not Available
- Structure
Structure for Moclobemide M1
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 268.739
Monoisotopic: 268.097855505 - Chemical Formula
- C13H17ClN2O2
- InChI Key
- YHXISWVBGDMDLQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
- IUPAC Name
- 4-chloro-N-[2-(morpholin-4-yl)ethyl]benzamide
- SMILES
- [H]C1COCCN1CCNC(=O)C1=CC=C(Cl)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.3818777 predictedDarkChem Lite v0.1.0 [M-H]- 156.05547 predictedDeepCCS 1.0 (2019) [M-H]- 166.3818777 predictedDarkChem Lite v0.1.0 [M-H]- 156.05547 predictedDeepCCS 1.0 (2019) [M+H]+ 166.8811777 predictedDarkChem Lite v0.1.0 [M+H]+ 158.44276 predictedDeepCCS 1.0 (2019) [M+H]+ 166.8811777 predictedDarkChem Lite v0.1.0 [M+H]+ 158.44276 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.6011777 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.5066 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.6011777 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.5066 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0015302
- ChemSpider
- 4087
- BindingDB
- 15613
- ChEBI
- 83531
- ChEMBL
- CHEMBL86304
- ZINC
- ZINC000019606670
- PharmGKB
- PA452615
- Predicted Properties
Property Value Source Water Solubility 1.12 mg/mL ALOGPS logP 1.56 ALOGPS logP 1.45 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 14.73 Chemaxon pKa (Strongest Basic) 6.02 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.57 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 71.93 m3·mol-1 Chemaxon Polarizability 28.21 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