Metabolite S-didesmethylcitalopram
- Name
- S-didesmethylcitalopram
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- JM43W5556T
- CAS number
- Not Available
- Weight
- Average: 296.345
Monoisotopic: 296.132491338 - Chemical Formula
- C18H17FN2O
- InChI Key
- RKUKMUWCRLRPEJ-SFHVURJKSA-N
- InChI
- InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/t18-/m0/s1
- IUPAC Name
- (1S)-1-(3-aminopropyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
- SMILES
- NCCC[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]- 172.48466 predictedDeepCCS 1.0 (2019) [M+H]+ 174.84288 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.25497 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23935928
- ZINC
- ZINC000006093314
- Predicted Properties
Property Value Source Water Solubility 0.00525 mg/mL ALOGPS logP 2.69 ALOGPS logP 2.95 Chemaxon logS -4.8 ALOGPS pKa (Strongest Basic) 10.2 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 59.04 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 83.95 m3·mol-1 Chemaxon Polarizability 31.16 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