Metabolite Etoperidone M21

Name
Etoperidone M21
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 127.103
Monoisotopic: 127.038176413
Chemical Formula
C4H5N3O2
InChI Key
IDVYJCFCPQNKCQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c1-2(8)3-5-4(9)7-6-3/h1H3,(H2,5,6,7,9)
IUPAC Name
3-acetyl-4,5-dihydro-1H-1,2,4-triazol-5-one
SMILES
CC(=O)C1=NNC(=O)N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-4900000000-1cd9c64471af19b62dc3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01di-9200000000-711f57eacd4c5f6ff45a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-3700fb0e5f625a602a5c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-007o-9000000000-15a532ce42ee18d8d6d0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00l6-9000000000-c9f01a61ece35d6f5201
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-9000000000-c511b8c3711cb9dd729c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-123.98451
predicted
DeepCCS 1.0 (2019)
[M+H]+126.72572
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.45482
predicted
DeepCCS 1.0 (2019)
ChemSpider
30208653
Predicted Properties
PropertyValueSource
Water Solubility8.07 mg/mLALOGPS
logP-0.5ALOGPS
logP-0.27Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)5.76Chemaxon
pKa (Strongest Basic)-5.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area70.56 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity28.51 m3·mol-1Chemaxon
Polarizability11.01 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon