Metabolite norsertraline
- Name
- norsertraline
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 292.203
Monoisotopic: 291.058154899 - Chemical Formula
- C16H15Cl2N
- InChI Key
- SRPXSILJHWNFMK-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2
- IUPAC Name
- 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
- SMILES
- NC1CCC(C2=CC(Cl)=C(Cl)C=C2)C2=CC=CC=C12
- Reactions
- Sertraline norsertraline
- norsertraline α-Hydroxy sertraline ketone
- α-Hydroxy sertraline ketone Sertraline carbamoyl-O-glucuronide
- norsertraline α-Hydroxy sertraline ketone glucuronide
- norsertraline α-Hydroxy sertraline ketone
- Sertraline norsertraline
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 161.3410531 predictedDarkChem Lite v0.1.0 [M-H]- 163.34584 predictedDeepCCS 1.0 (2019) [M+H]+ 162.1460531 predictedDarkChem Lite v0.1.0 [M+H]+ 165.70384 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.7204531 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.797 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061002
- ChemSpider
- 501757
- Wikipedia
- Desmethylsertraline
- Predicted Properties
Property Value Source Water Solubility 9.79e-05 mg/mL ALOGPS logP 4.92 ALOGPS logP 4.72 Chemaxon logS -6.5 ALOGPS pKa (Strongest Basic) 9.52 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 80.97 m3·mol-1 Chemaxon Polarizability 30.26 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