Metabolite Etoperidone M20

Name
Etoperidone M20
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 113.12
Monoisotopic: 113.058911857
Chemical Formula
C4H7N3O
InChI Key
NSYKPXCGPMWPGL-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N3O/c1-2-3-5-4(8)7-6-3/h2H2,1H3,(H2,5,6,7,8)
IUPAC Name
3-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
SMILES
CCC1=NNC(=O)N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-096ade9791636ed7aa48
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-6900000000-e834778043e4cdf5e446
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gvo-9200000000-5902a34691bc301d8931
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-551b900584679087d655
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-9000000000-ebfcdf6e3294c0183f34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-d441016bb2b90d6f4672
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-124.45565
predicted
DeepCCS 1.0 (2019)
[M+H]+126.84063
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.27998
predicted
DeepCCS 1.0 (2019)
ChemSpider
342768
ChEMBL
CHEMBL2007521
ZINC
ZINC000006371655
Predicted Properties
PropertyValueSource
Water Solubility17.2 mg/mLALOGPS
logP0.32ALOGPS
logP0.14Chemaxon
logS-0.82ALOGPS
pKa (Strongest Acidic)6.59Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area53.49 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity27.79 m3·mol-1Chemaxon
Polarizability10.89 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon