Metabolite Escitalopram propionic acid
- Name
- Escitalopram propionic acid
- Description
- Not Available
- Structure
Structure for Escitalopram propionic acid
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 310.305
Monoisotopic: 310.088495026 - Chemical Formula
- C18H13FNO3
- InChI Key
- JSYNRZJODZWUKX-SFHVURJKSA-M
- 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)/p-1/t18-/m0/s1
- IUPAC Name
- 3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]propanoate
- SMILES
- [O-]C(=O)CC[C@]1(OCC2=C1C=CC(=C2)C#N)C1=CC=C(F)C=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.16972 predictedDeepCCS 1.0 (2019) [M+H]+ 172.5277 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.03389 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00653 mg/mL ALOGPS logP 3.2 ALOGPS logP 3.17 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.64 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 73.15 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 92.87 m3·mol-1 Chemaxon Polarizability 30.39 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