Metabolite 4-Hydroxynorketamine

Name
4-Hydroxynorketamine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 239.698
Monoisotopic: 239.071306404
Chemical Formula
C12H14ClNO2
InChI Key
SNESGYGKISOJIN-UHFFFAOYSA-N
InChI
InChI=1S/C12H14ClNO2/c13-10-4-2-1-3-9(10)12(14)7-8(15)5-6-11(12)16/h1-4,8,15H,5-7,14H2
IUPAC Name
2-amino-2-(2-chlorophenyl)-4-hydroxycyclohexan-1-one
SMILES
NC1(CC(O)CCC1=O)C1=CC=CC=C1Cl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0090000000-cdaf08787f6bd5a08abe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-0de85a0a6870d31ecf4b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0290000000-c02e48a1f33d179a59ee
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-2590000000-dd7288886b2937cdc3ec
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0r09-1910000000-304e033990aa16d14b7c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001m-9600000000-60da646c7be9751841f6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.35503
predicted
DeepCCS 1.0 (2019)
[M+H]+151.71303
predicted
DeepCCS 1.0 (2019)
[M+Na]+158.06248
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.49 mg/mLALOGPS
logP0.5ALOGPS
logP1.46Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)15.16Chemaxon
pKa (Strongest Basic)6.89Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity62.41 m3·mol-1Chemaxon
Polarizability23.96 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon