Metabolite Vortioxetine Metabolite 2
- Name
- Vortioxetine Metabolite 2
- Description
- Not Available
- Structure
Structure for Vortioxetine Metabolite 2
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 299.46
Monoisotopic: 299.157646343 - Chemical Formula
- C18H23N2S
- InChI Key
- YQNWZWMKLDQSAC-UHFFFAOYSA-O
- InChI
- InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3/p+1
- IUPAC Name
- 4-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazin-1-ium
- SMILES
- CC1=CC(C)=C(SC2=CC=CC=C2N2CC[NH2+]CC2)C=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.62953 predictedDeepCCS 1.0 (2019) [M+H]+ 168.98753 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.82767 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 7.0e-05 mg/mL ALOGPS logP 1.62 ALOGPS logP 4.76 Chemaxon logS -6.7 ALOGPS pKa (Strongest Basic) 8.85 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 19.85 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 105.42 m3·mol-1 Chemaxon Polarizability 35.28 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon