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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0fr6-0930000000-665399af058b1adef847
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0890000000-f933776f5ad26e422992
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-9d4735eb1eec56a4e35b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9210000000-e2c16581333be050c817
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0900000000-ae0799cc0b8b1b83175a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-adbb7671ec4b35381a51
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-6900000000-1d1bba97b3bd2fc318ca
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.117255
predicted
DarkChem Lite v0.1.0
[M-H]-152.91295
predicted
DeepCCS 1.0 (2019)
[M+H]+158.894055
predicted
DarkChem Lite v0.1.0
[M+H]+155.27095
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.562655
predicted
DarkChem Lite v0.1.0
[M+Na]+161.36421
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061153
ChemSpider
35031859
Predicted Properties
PropertyValueSource
Water Solubility0.0458 mg/mLALOGPS
logP0.23ALOGPS
logP2.05Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)-1.3Chemaxon
pKa (Strongest Basic)-9.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area57.61 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity67.05 m3·mol-1Chemaxon
Polarizability26.99 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon