Metabolite Topiroxostat N-oxide
- Name
- Topiroxostat N-oxide
- Description
- Not Available
- Structure
Structure for Topiroxostat N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 264.248
Monoisotopic: 264.075958902 - Chemical Formula
- C13H8N6O
- InChI Key
- ZFSDRGZCEUDRMM-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H8N6O/c14-8-11-7-10(1-4-15-11)13-16-12(17-18-13)9-2-5-19(20)6-3-9/h1-7H,(H,16,17,18)
- IUPAC Name
- 4-[3-(2-cyanopyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridin-1-ium-1-olate
- SMILES
- [O-][N+]1=CC=C(C=C1)C1=NC(=NN1)C1=CC(=NC=C1)C#N
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 153.39285 predictedDeepCCS 1.0 (2019) [M+H]+ 155.78337 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.22261 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10770213
- Predicted Properties
Property Value Source Water Solubility 0.0703 mg/mL ALOGPS logP 1.05 ALOGPS logP 0.49 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 9.1 Chemaxon pKa (Strongest Basic) 1.29 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 105.19 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 93.78 m3·mol-1 Chemaxon Polarizability 26.48 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