Metabolite Etoperidone M12
- Name
- Etoperidone M12
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 213.237
Monoisotopic: 213.111341355 - Chemical Formula
- C9H15N3O3
- InChI Key
- ILUMLMCEUABZET-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H15N3O3/c1-3-7-10-12(6-5-8(13)14)9(15)11(7)4-2/h3-6H2,1-2H3,(H,13,14)
- IUPAC Name
- 3-(3,4-diethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoic acid
- SMILES
- CCN1C(=O)N(CCC(O)=O)N=C1CC
- Reactions
- Etoperidone Etoperidone M12 and m-Chlorophenylpiperazine
- Etoperidone M12 Etoperidone M14
- Etoperidone M12 Etoperidone M13
- Etoperidone Etoperidone M12 and m-Chlorophenylpiperazine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 155.7960451 predictedDarkChem Lite v0.1.0 [M-H]- 142.29086 predictedDeepCCS 1.0 (2019) [M+H]+ 155.9937451 predictedDarkChem Lite v0.1.0 [M+H]+ 144.68643 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.3582451 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.1808 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 24209752
- Predicted Properties
Property Value Source Water Solubility 7.19 mg/mL ALOGPS logP 0.09 ALOGPS logP 0.66 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 4.38 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 73.21 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 53.12 m3·mol-1 Chemaxon Polarizability 21.97 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon