Metabolite S-desmethylcitalopram
- Name
- S-desmethylcitalopram
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 68457TFE9P
- CAS number
- Not Available
- Weight
- Average: 310.372
Monoisotopic: 310.148141403 - Chemical Formula
- C19H19FN2O
- InChI Key
- PTJADDMMFYXMMG-IBGZPJMESA-N
- InChI
- InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3/t19-/m0/s1
- IUPAC Name
- (1S)-1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
- SMILES
- CNCCC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
- Reactions
- Escitalopram S-desmethylcitalopram
- S-desmethylcitalopram S-didesmethylcitalopram
- S-didesmethylcitalopram Escitalopram propionaldehyde
- Escitalopram propionaldehyde Escitalopram propionic acid
- S-didesmethylcitalopram Escitalopram propionaldehyde
- S-desmethylcitalopram Escitalopram propionaldehyde
- Escitalopram propionaldehyde Escitalopram propionic acid
- S-desmethylcitalopram S-didesmethylcitalopram
- Escitalopram S-desmethylcitalopram
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.86617 predictedDeepCCS 1.0 (2019) [M+H]+ 179.22426 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.8071 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 9430377
- ZINC
- ZINC000005996320
- Predicted Properties
Property Value Source Water Solubility 0.00522 mg/mL ALOGPS logP 3.24 ALOGPS logP 3.38 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) 10.54 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 45.05 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 88.73 m3·mol-1 Chemaxon Polarizability 33.35 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon