Metabolite (R)-mianserin, N-oxide
- Name
- (R)-mianserin, N-oxide
- Description
- Not Available
- Structure
Structure for (R)-mianserin, N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 280.371
Monoisotopic: 280.157563272 - Chemical Formula
- C18H20N2O
- InChI Key
- VVDXWJOYXVNLLQ-LROBGIAVSA-N
- InChI
- InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3/t18-,20?/m0/s1
- IUPAC Name
- (7R)-5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8(13),9,11,16,18-hexaen-5-ium-5-olate
- SMILES
- [H]C1=C([H])C2=C(C([H])=C1[H])C([H])([H])C1=C(C([H])=C([H])C([H])=C1[H])[C@@]1([H])N2C([H])([H])C([H])([H])[N+]([O-])(C([H])([H])[H])C1([H])[H]
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.4558 predictedDeepCCS 1.0 (2019) [M+H]+ 167.35121 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.44948 predictedDeepCCS 1.0 (2019) - External Links
- ZINC
- ZINC000065747804
- Predicted Properties
Property Value Source Water Solubility 0.0323 mg/mL ALOGPS logP 0.24 ALOGPS logP 2.71 Chemaxon logS -3.9 ALOGPS pKa (Strongest Basic) 3.81 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 26.3 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 86.54 m3·mol-1 Chemaxon Polarizability 31.41 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon