Metabolite Clopidogrel carboxylic acid derivative
- Name
- Clopidogrel carboxylic acid derivative
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 1B9Z4634CD
- CAS number
- Not Available
- Weight
- Average: 307.795
Monoisotopic: 307.043377094 - Chemical Formula
- C15H14ClNO2S
- InChI Key
- DCASRSISIKYPDD-AWEZNQCLSA-N
- InChI
- InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)/t14-/m0/s1
- IUPAC Name
- (2S)-2-(2-chlorophenyl)-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid
- SMILES
- [H][C@@](N1CCC2=C(C1)C=CS2)(C(O)=O)C1=CC=CC=C1Cl
- Reactions
- Clopidogrel Clopidogrel carboxylic acid derivative
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.9871 predictedDeepCCS 1.0 (2019) [M+H]+ 160.3451 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.22083 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8037099
- ZINC
- ZINC000002528485
- Predicted Properties
Property Value Source Water Solubility 0.0111 mg/mL ALOGPS logP 3.54 ALOGPS logP 2.57 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 1.79 Chemaxon pKa (Strongest Basic) 5.75 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 40.54 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 80.16 m3·mol-1 Chemaxon Polarizability 31.11 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon