Metabolite Nornicotine
- Name
- Nornicotine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 83H6L5QD8Z
- CAS number
- Not Available
- Weight
- Average: 148.205
Monoisotopic: 148.100048394 - Chemical Formula
- C9H12N2
- InChI Key
- MYKUKUCHPMASKF-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2
- IUPAC Name
- 3-(pyrrolidin-2-yl)pyridine
- SMILES
- C1CNC(C1)C1=CC=CN=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.369291 predictedDarkChem Lite v0.1.0 [M-H]- 130.8606 predictedDeepCCS 1.0 (2019) [M+H]+ 134.382691 predictedDarkChem Lite v0.1.0 [M+H]+ 134.28731 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.699191 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.6657 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001126
- KEGG Compound
- C06524
- ChemSpider
- 21108497
- BindingDB
- 50023328
- ChEMBL
- CHEMBL1132
- Wikipedia
- Nornicotine
- Predicted Properties
Property Value Source Water Solubility 26.0 mg/mL ALOGPS logP 0.66 ALOGPS logP 0.78 Chemaxon logS -0.76 ALOGPS pKa (Strongest Basic) 9.92 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 24.92 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 44.36 m3·mol-1 Chemaxon Polarizability 16.66 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon