Metabolite Lorcaserin sulfamate
- Name
- Lorcaserin sulfamate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- AL94VXC16J
- CAS number
- Not Available
- Weight
- Average: 275.752
Monoisotopic: 275.038291716 - Chemical Formula
- C11H14ClNO3S
- InChI Key
- YZUNJIOOIHWHGQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H14ClNO3S/c1-8-7-13(17(14,15)16)5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3,(H,14,15,16)
- IUPAC Name
- 8-chloro-1-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-3-sulfonic acid
- SMILES
- CC1CN(CCC2=C1C=C(Cl)C=C2)S(O)(=O)=O
- Reactions
- Lorcaserin Lorcaserin sulfamate
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.117255 predictedDarkChem Lite v0.1.0 [M-H]- 152.91295 predictedDeepCCS 1.0 (2019) [M+H]+ 158.894055 predictedDarkChem Lite v0.1.0 [M+H]+ 155.27095 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.562655 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.36421 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061153
- ChemSpider
- 35031859
- Predicted Properties
Property Value Source Water Solubility 0.0458 mg/mL ALOGPS logP 0.23 ALOGPS logP 2.05 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) -1.3 Chemaxon pKa (Strongest Basic) -9.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 57.61 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 67.05 m3·mol-1 Chemaxon Polarizability 26.99 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