Metabolite Norcotinine
- Name
- Norcotinine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8QA8709E9J
- CAS number
- Not Available
- Weight
- Average: 162.1885
Monoisotopic: 162.079312952 - Chemical Formula
- C9H10N2O
- InChI Key
- FXFANIORDKRCCA-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H10N2O/c12-9-4-3-8(11-9)7-2-1-5-10-6-7/h1-2,5-6,8H,3-4H2,(H,11,12)
- IUPAC Name
- 5-(pyridin-3-yl)pyrrolidin-2-one
- SMILES
- O=C1CCC(N1)C1=CN=CC=C1
- Reactions
- Nicotine Norcotinine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 138.4788484 predictedDarkChem Lite v0.1.0 [M-H]- 132.14168 predictedDeepCCS 1.0 (2019) [M+H]+ 139.0021484 predictedDarkChem Lite v0.1.0 [M+H]+ 135.01395 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.4038484 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.24205 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001297
- ChemSpider
- 400
- ChEBI
- 89406
- ChEMBL
- CHEMBL3126030
- Predicted Properties
Property Value Source Water Solubility 12.9 mg/mL ALOGPS logP 0.13 ALOGPS logP -0.013 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 12.61 Chemaxon pKa (Strongest Basic) 4.79 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.99 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 44.38 m3·mol-1 Chemaxon Polarizability 16.72 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon