Metabolite Zotepine N-oxide
- Name
- Zotepine N-oxide
- Description
- Not Available
- Structure
Structure for Zotepine N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 347.86
Monoisotopic: 347.0746777 - Chemical Formula
- C18H18ClNO2S
- InChI Key
- IZIOJMRQCYPVQW-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H18ClNO2S/c1-20(2,21)9-10-22-16-11-13-5-3-4-6-17(13)23-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
- IUPAC Name
- 2-({6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl}oxy)-N,N-dimethylethanamine oxide
- SMILES
- [H]C1=C([H])C2=C(C([H])=C1[H])C([H])=C(OC([H])([H])C([H])([H])[N+]([O-])(C([H])([H])[H])C([H])([H])[H])C1=C(S2)C([H])=C([H])C(Cl)=C1[H]
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.97765 predictedDeepCCS 1.0 (2019) [M+H]+ 174.8402 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.88158 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 74135658
- Predicted Properties
Property Value Source Water Solubility 0.000372 mg/mL ALOGPS logP 2.22 ALOGPS logP 3.39 Chemaxon logS -6 ALOGPS pKa (Strongest Basic) 4.13 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 32.29 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 99.65 m3·mol-1 Chemaxon Polarizability 37.32 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