Metabolite Niacinamide N-oxide
- Name
- Niacinamide N-oxide
- Description
- Not Available
- Structure
Structure for Niacinamide N-oxide
- Synonyms
- Not Available
- UNII
- 6UY6QXJ2DP
- CAS number
- Not Available
- Weight
- Average: 138.124
Monoisotopic: 138.042927446 - Chemical Formula
- C6H6N2O2
- InChI Key
- USSFUVKEHXDAPM-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
- IUPAC Name
- 3-carbamoylpyridin-1-ium-1-olate
- SMILES
- NC(=O)C1=C[N+]([O-])=CC=C1
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-7900000000-3d46187b05469bec6274 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 127.1413241 predictedDarkChem Lite v0.1.0 [M-H]- 126.8218241 predictedDarkChem Lite v0.1.0 [M-H]- 126.9251241 predictedDarkChem Lite v0.1.0 [M-H]- 123.70284 predictedDeepCCS 1.0 (2019) [M+H]+ 127.8606241 predictedDarkChem Lite v0.1.0 [M+H]+ 127.9051241 predictedDarkChem Lite v0.1.0 [M+H]+ 127.7021241 predictedDarkChem Lite v0.1.0 [M+H]+ 125.99981 predictedDeepCCS 1.0 (2019) [M+Na]+ 127.1570241 predictedDarkChem Lite v0.1.0 [M+Na]+ 127.0707241 predictedDarkChem Lite v0.1.0 [M+Na]+ 127.3368241 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.38412 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0002730
- ChemSpider
- 65522
- ChEBI
- 89640
- ChEMBL
- CHEMBL3542327
- ZINC
- ZINC000000152802
- Predicted Properties
Property Value Source logP -2.4 Chemaxon pKa (Strongest Acidic) 12.33 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 70.03 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 36.29 m3·mol-1 Chemaxon Polarizability 12.7 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon