Metabolite Cotinine
- Name
- Cotinine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- K5161X06LL
- CAS number
- Not Available
- Weight
- Average: 176.2151
Monoisotopic: 176.094963016 - Chemical Formula
- C10H12N2O
- InChI Key
- UIKROCXWUNQSPJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
- IUPAC Name
- 1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
- SMILES
- CN1C(CCC1=O)C1=CN=CC=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 142.5186563 predictedDarkChem Lite v0.1.0 [M-H]- 134.59605 predictedDeepCCS 1.0 (2019) [M+H]+ 143.4248563 predictedDarkChem Lite v0.1.0 [M+H]+ 137.31775 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.8717563 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.56819 predictedDeepCCS 1.0 (2019) - External Links
- Predicted Properties
Property Value Source Water Solubility 117.0 mg/mL ALOGPS logP 0.39 ALOGPS logP 0.21 Chemaxon logS -0.18 ALOGPS pKa (Strongest Basic) 4.79 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 33.2 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 49.28 m3·mol-1 Chemaxon Polarizability 18.57 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon