Metabolite Citalopram propionic aldehyde

Name
Citalopram propionic aldehyde
Description
Not Available
Structure
3D
Similar Structures
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
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Human Metabolome Database
HMDB0060462
KEGG Compound
C16612
ChemSpider
8119612
ChEBI
80607
Predicted Properties
PropertyValueSource
logP3.01Chemaxon
pKa (Strongest Acidic)16.6Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area50.09 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity81.1 m3·mol-1Chemaxon
Polarizability29.88 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon