Metabolite Citalopram propionic acid

Name
Citalopram propionic acid
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 311.312
Monoisotopic: 311.095771478
Chemical Formula
C18H14FNO3
InChI Key
JSYNRZJODZWUKX-UHFFFAOYSA-N
InChI
InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)
IUPAC Name
3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoic acid
SMILES
OC(=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
HMDB0060463
KEGG Compound
C16610
ChemSpider
8578612
ChEBI
80605
Predicted Properties
PropertyValueSource
logP3.17Chemaxon
pKa (Strongest Acidic)4.24Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area70.32 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity82.03 m3·mol-1Chemaxon
Polarizability30.81 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon