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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-092a-0490000000-e1b1e4523b8b66f3e541
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-c8a27cf2eba278da49c8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-e1a38ee1a8d44b01457f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-60bd5193d0ba3e1f0eae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1090000000-5818a0d7e4e606cd95db
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-002u-0690000000-259869c84c9f44398681
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9340000000-ef0b6a5d7b4c2dd3444a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-161.3410531
predicted
DarkChem Lite v0.1.0
[M-H]-163.34584
predicted
DeepCCS 1.0 (2019)
[M+H]+162.1460531
predicted
DarkChem Lite v0.1.0
[M+H]+165.70384
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.7204531
predicted
DarkChem Lite v0.1.0
[M+Na]+171.797
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061002
ChemSpider
501757
Wikipedia
Desmethylsertraline
Predicted Properties
PropertyValueSource
Water Solubility9.79e-05 mg/mLALOGPS
logP4.92ALOGPS
logP4.72Chemaxon
logS-6.5ALOGPS
pKa (Strongest Basic)9.52Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity80.97 m3·mol-1Chemaxon
Polarizability30.26 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon