Metabolite mirtazapine-N-oxide
- Name
- mirtazapine-N-oxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- V9B48BTE8H
- CAS number
- Not Available
- Weight
- Average: 281.3523
Monoisotopic: 281.152812245 - Chemical Formula
- C17H19N3O
- InChI Key
- GAFCUVMEBFTFQJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H19N3O/c1-20(21)10-9-19-16(12-20)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)19/h2-8,16H,9-12H2,1H3
- IUPAC Name
- 5-methyl-2,5lambda5,19-triazatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaen-5-one
- SMILES
- CN1(=O)CCN2C(C1)C1=CC=CC=C1CC1=C2N=CC=C1
- Reactions
- Mirtazapine mirtazapine-N-oxide
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00di-0190000000-c5738c2f4bba6b1ecd54 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.4909984 predictedDarkChem Lite v0.1.0 [M-H]- 174.2465984 predictedDarkChem Lite v0.1.0 [M-H]- 159.6148 predictedDeepCCS 1.0 (2019) [M+H]+ 172.7211984 predictedDarkChem Lite v0.1.0 [M+H]+ 174.1827984 predictedDarkChem Lite v0.1.0 [M+H]+ 161.97282 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.5545984 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.0974984 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.06596 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060955
- ChemSpider
- 22547177
- ChEBI
- 143430
- Predicted Properties
Property Value Source Water Solubility 1.47 mg/mL ALOGPS logP -0.14 ALOGPS logP 2.08 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 19.27 Chemaxon pKa (Strongest Basic) 4.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 43.01 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 84.7 m3·mol-1 Chemaxon Polarizability 30.91 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon