Metabolite Cotinine N-oxide
- Name
- Cotinine N-oxide
- Description
- Not Available
- Structure
Structure for Cotinine N-oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 192.2145
Monoisotopic: 192.089877638 - Chemical Formula
- C10H12N2O2
- InChI Key
- CIPULDKLIIVIER-VIFPVBQESA-N
- InChI
- InChI=1S/C10H12N2O2/c1-11-9(4-5-10(11)13)8-3-2-6-12(14)7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
- IUPAC Name
- 3-[(2S)-1-methyl-5-oxopyrrolidin-2-yl]pyridin-1-ium-1-olate
- SMILES
- CN1[C@@H](CCC1=O)C1=C[N+]([O-])=CC=C1
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-007c-2900000000-b21511ca6ae8481af0e8 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.5668526 predictedDarkChem Lite v0.1.0 [M-H]- 144.86975 predictedDeepCCS 1.0 (2019) [M+H]+ 148.7498526 predictedDarkChem Lite v0.1.0 [M+H]+ 146.75233 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.6708526 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.77718 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0001411
- ChemSpider
- 7991264
- ChEBI
- 89087
- ChEMBL
- CHEMBL3544793
- ZINC
- ZINC000005967123
- Predicted Properties
Property Value Source Water Solubility 11.0 mg/mL ALOGPS logP -0.66 ALOGPS logP -1 Chemaxon logS -1.2 ALOGPS pKa (Strongest Basic) 0.97 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 47.25 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 52.59 m3·mol-1 Chemaxon Polarizability 19.52 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon