Metabolite Etoperidone M13
- Name
- Etoperidone M13
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 227.264
Monoisotopic: 227.126991419 - Chemical Formula
- C10H17N3O3
- InChI Key
- VRLDBNNYMNMXEB-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H17N3O3/c1-4-8-11-13(7-6-9(14)16-3)10(15)12(8)5-2/h4-7H2,1-3H3
- IUPAC Name
- methyl 3-(3,4-diethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoate
- SMILES
- CCN1C(=O)N(CCC(=O)OC)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]- 144.19206 predictedDeepCCS 1.0 (2019) [M+H]+ 146.58763 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.04826 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 5.2 mg/mL ALOGPS logP 0.3 ALOGPS logP 0.81 Chemaxon logS -1.6 ALOGPS pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 62.21 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 57.89 m3·mol-1 Chemaxon Polarizability 24.15 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