Metabolite Active metabolite of Ticlopidine
- Name
- Active metabolite of Ticlopidine
- Description
- Not Available
- Structure
Structure for Active metabolite of Ticlopidine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 299.816
Monoisotopic: 299.074677222 - Chemical Formula
- C14H18ClNO2S
- InChI Key
- LDXFVLBQZWBGBA-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H18ClNO2S/c15-12-4-2-1-3-10(12)8-16-6-5-13(19)11(9-16)7-14(17)18/h1-4,11,13,19H,5-9H2,(H,17,18)
- IUPAC Name
- 2-{1-[(2-chlorophenyl)methyl]-4-sulfanylpiperidin-3-yl}acetic acid
- SMILES
- OC(=O)CC1CN(CC2=CC=CC=C2Cl)CCC1S
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 156.10048 predictedDeepCCS 1.0 (2019) [M+H]+ 158.45848 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.59058 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0236 mg/mL ALOGPS logP 2.89 ALOGPS logP -0.14 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 3.93 Chemaxon pKa (Strongest Basic) 8.52 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.54 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 79.89 m3·mol-1 Chemaxon Polarizability 31.13 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon