Metabolite Zolmitriptan N-oxide
- Name
- Zolmitriptan N-oxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 22Y9Y8XC4U
- CAS number
- Not Available
- Weight
- Average: 303.362
Monoisotopic: 303.158291548 - Chemical Formula
- C16H21N3O3
- InChI Key
- GZYCQRZFJIZOKU-ZDUSSCGKSA-N
- InChI
- InChI=1S/C16H21N3O3/c1-19(2,21)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-22-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
- IUPAC Name
- N,N-dimethyl-2-(5-{[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl}-1H-indol-3-yl)ethanamine oxide
- SMILES
- [H]N1C([H])=C(C2=C([H])C(=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)OC1([H])[H])C([H])([H])C([H])([H])[N+]([O-])(C([H])([H])[H])C([H])([H])[H]
- Reactions
- Zolmitriptan Zolmitriptan N-oxide
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.09108 predictedDeepCCS 1.0 (2019) [M+H]+ 165.9865 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.04448 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 30649671
- ZINC
- ZINC000022067504
- Predicted Properties
Property Value Source Water Solubility 0.0265 mg/mL ALOGPS logP -0.17 ALOGPS logP 0.92 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 12.68 Chemaxon pKa (Strongest Basic) 4.42 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 77.18 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 84.48 m3·mol-1 Chemaxon Polarizability 32.48 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