Metabolite Citalopram propionic aldehyde
- Name
- Citalopram propionic aldehyde
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 295.313
Monoisotopic: 295.100856858 - Chemical Formula
- C18H14FNO2
- InChI Key
- BBYAFETUIKMLSF-UHFFFAOYSA-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
- IUPAC Name
- 1-(4-fluorophenyl)-1-(3-oxopropyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
- SMILES
- [H]C(=O)CCC1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
- Reactions
- Citalopram Citalopram propionic aldehyde
- Citalopram propionic aldehyde Citalopram propionic acid
- Citalopram desmethylcitalopram
- desmethylcitalopram didemethylcitalopram
- didemethylcitalopram Citalopram propionic aldehyde
- Citalopram propionic aldehyde Citalopram propionic acid
- didemethylcitalopram Citalopram propionic aldehyde
- desmethylcitalopram Citalopram propionic aldehyde
- Citalopram propionic aldehyde Citalopram propionic acid
- desmethylcitalopram didemethylcitalopram
- Citalopram Citalopram propionic aldehyde
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Human Metabolome Database
- HMDB0060462
- KEGG Compound
- C16612
- ChemSpider
- 8119612
- ChEBI
- 80607
- Predicted Properties
Property Value Source logP 3.01 Chemaxon pKa (Strongest Acidic) 16.6 Chemaxon pKa (Strongest Basic) -4.3 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 29.88 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