Metabolite M8
- Name
- M8
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 315.45
Monoisotopic: 315.152560963 - Chemical Formula
- C18H23N2OS
- InChI Key
- GZGSAICCNTYGOF-UHFFFAOYSA-O
- InChI
- InChI=1S/C18H22N2OS/c1-13-3-6-17(14(2)11-13)22-18-12-15(21)4-5-16(18)20-9-7-19-8-10-20/h3-6,11-12,19,21H,7-10H2,1-2H3/p+1
- IUPAC Name
- 4-{2-[(2,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}piperazin-1-ium
- SMILES
- CC1=CC(C)=C(SC2=CC(O)=CC=C2N2CC[NH2+]CC2)C=C1
- Reactions
- Vortioxetine M8
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.72606 predictedDeepCCS 1.0 (2019) [M+H]+ 174.08405 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.44714 predictedDeepCCS 1.0 (2019) - External Links
- Wikipedia
- M8
- Predicted Properties
Property Value Source Water Solubility 0.00102 mg/mL ALOGPS logP 1.58 ALOGPS logP 4.18 Chemaxon logS -5.5 ALOGPS pKa (Strongest Acidic) 10.03 Chemaxon pKa (Strongest Basic) 8.83 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.08 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 107.4 m3·mol-1 Chemaxon Polarizability 36.29 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