Metabolite 8-Hydroxymianserin
- Name
- 8-Hydroxymianserin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- CD0R9QB6HD
- CAS number
- Not Available
- Weight
- Average: 280.371
Monoisotopic: 280.157563272 - Chemical Formula
- C18H20N2O
- InChI Key
- YTMQIPGEXLWJTN-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H20N2O/c1-19-8-9-20-17-7-6-15(21)11-14(17)10-13-4-2-3-5-16(13)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3
- IUPAC Name
- 5-methyl-2,5-diazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(19),8,10,12,15,17-hexaen-17-ol
- SMILES
- [H]C1=C([H])C([H])=C2C(=C1[H])C([H])([H])C1=C([H])C(O)=C([H])C([H])=C1N1C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])C21[H]
- Reactions
- Mianserin 8-Hydroxymianserin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.88783 predictedDeepCCS 1.0 (2019) [M+H]+ 171.78322 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.77995 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 142939
- Predicted Properties
Property Value Source Water Solubility 0.389 mg/mL ALOGPS logP 2.93 ALOGPS logP 3.53 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 10.3 Chemaxon pKa (Strongest Basic) 6.85 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.71 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 86.48 m3·mol-1 Chemaxon Polarizability 31.85 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