Metabolite Ticlopidine N-oxide
- Name
- Ticlopidine N-oxide
- Description
- Not Available
- Structure
Structure for Ticlopidine N-oxide
- Synonyms
- Not Available
- UNII
- 9HC6V97IZ0
- CAS number
- Not Available
- Weight
- Average: 279.785
Monoisotopic: 279.048462472 - Chemical Formula
- C14H14ClNOS
- InChI Key
- YEICEJCPALKCAT-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H14ClNOS/c15-13-4-2-1-3-11(13)9-16(17)7-5-14-12(10-16)6-8-18-14/h1-4,6,8H,5,7,9-10H2
- IUPAC Name
- 5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ium-5-olate
- SMILES
- [O-][N+]1(CC2=CC=CC=C2Cl)CCC2=C(C1)C=CS2
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0200-3910000000-1d520e93c3f8bc53f2f2 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.7476089 predictedDarkChem Lite v0.1.0 [M-H]- 148.96628 predictedDeepCCS 1.0 (2019) [M+H]+ 160.4202089 predictedDarkChem Lite v0.1.0 [M+H]+ 151.36183 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.6788089 predictedDarkChem Lite v0.1.0 [M+Na]+ 157.37013 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060899
- ChemSpider
- 29788269
- ChEMBL
- CHEMBL3527031
- ZINC
- ZINC000077319516
- Predicted Properties
Property Value Source Water Solubility 0.00533 mg/mL ALOGPS logP 2.15 ALOGPS logP 3.07 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 17.6 Chemaxon pKa (Strongest Basic) 3.21 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 23.06 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 76.37 m3·mol-1 Chemaxon Polarizability 28.67 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon