Metabolite Norketamine

Name
Norketamine
Description
Not Available
Structure
Synonyms
2-Amino-2-(o-chlorophenyl)cyclohexanone
UNII
XQY6JVF94X
CAS number
35211-10-0
Weight
Average: 223.699
Monoisotopic: 223.076391782
Chemical Formula
C12H14ClNO
InChI Key
BEQZHFIKTBVCAU-UHFFFAOYSA-N
InChI
InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2
IUPAC Name
2-amino-2-(2-chlorophenyl)cyclohexan-1-one
SMILES
NC1(CCCCC1=O)C1=C(Cl)C=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00ko-3900000000-634f9a2fc45687655361
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-0910000000-bf7767d5610fb89d1163
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0960000000-48eff10e0614b5b3be2a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-9da8347afda8067bc10d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0940000000-9be38977b1d0a26f491d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-5390000000-4bc85e8d9db9788ce085
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uei-2900000000-b0a75ee372a3dca1a83e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-9b5e7883e6fdc1dcd161
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.9799939
predicted
DarkChem Lite v0.1.0
[M-H]-145.77719
predicted
DeepCCS 1.0 (2019)
[M+H]+147.2909939
predicted
DarkChem Lite v0.1.0
[M+H]+148.15141
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.9654939
predicted
DarkChem Lite v0.1.0
[M+Na]+156.60176
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060549
ChemSpider
110322
ChEBI
91519
ChEMBL
CHEMBL1039
Wikipedia
Norketamine
Predicted Properties
PropertyValueSource
Water Solubility0.178 mg/mLALOGPS
logP2.22ALOGPS
logP2.91Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)19.71Chemaxon
pKa (Strongest Basic)7.27Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area43.09 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity60.78 m3·mol-1Chemaxon
Polarizability22.75 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon