Metabolite Escitalopram propionaldehyde
- Name
- Escitalopram propionaldehyde
- Description
- Not Available
- Structure
Structure for Escitalopram propionaldehyde
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 295.313
Monoisotopic: 295.100856858 - Chemical Formula
- C18H14FNO2
- InChI Key
- BBYAFETUIKMLSF-SFHVURJKSA-N
- InChI
- InChI=1S/C18H14FNO2/c19-16-5-3-15(4-6-16)18(8-1-9-21)17-7-2-13(11-20)10-14(17)12-22-18/h2-7,9-10H,1,8,12H2/t18-/m0/s1
- IUPAC Name
- (1S)-1-(4-fluorophenyl)-1-(3-oxopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
- SMILES
- FC1=CC=C(C=C1)[C@]1(CCC=O)OCC2=C1C=CC(=C2)C#N
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 9337330
- ZINC
- ZINC000030731253
- Predicted Properties
Property Value Source logP 3.01 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 50.09 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 81.1 m3·mol-1 Chemaxon Polarizability 29.75 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