Metabolite Etoperidone M19

Name
Etoperidone M19
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 157.173
Monoisotopic: 157.085126606
Chemical Formula
C6H11N3O2
InChI Key
IWKQSFVLDAOXNF-UHFFFAOYSA-N
InChI
InChI=1S/C6H11N3O2/c1-3-9-5(4(2)10)7-8-6(9)11/h4,10H,3H2,1-2H3,(H,8,11)
IUPAC Name
4-ethyl-3-(1-hydroxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
SMILES
CCN1C(=O)NN=C1C(C)O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-d0d2f0f2d96cc111370a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0btl-4900000000-0bebcf70f64fb30dde3c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9300000000-46c112832ec8f97c891a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-366aa474c902b77aa06f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01bc-9000000000-75e287fea0e8270a0ee3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-001155714095cb793c30
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.11604
predicted
DeepCCS 1.0 (2019)
[M+H]+136.96605
predicted
DeepCCS 1.0 (2019)
[M+Na]+146.00905
predicted
DeepCCS 1.0 (2019)
ChemSpider
29778122
Predicted Properties
PropertyValueSource
Water Solubility13.9 mg/mLALOGPS
logP0.23ALOGPS
logP-0.23Chemaxon
logS-1ALOGPS
pKa (Strongest Acidic)9.65Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area64.93 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity39.01 m3·mol-1Chemaxon
Polarizability15.51 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon