Metabolite Etoperidone M16
- Name
- Etoperidone M16
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 241.247
Monoisotopic: 241.106255975 - Chemical Formula
- C10H15N3O4
- InChI Key
- INMSCIADIPEXDR-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H15N3O4/c1-4-12-9(7(2)14)11-13(10(12)16)6-5-8(15)17-3/h4-6H2,1-3H3
- IUPAC Name
- methyl 3-(3-acetyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoate
- SMILES
- CCN1C(=O)N(CCC(=O)OC)N=C1C(C)=O
- Reactions
- Etoperidone Etoperidone M2
- Etoperidone M2 Oxo-etoperidone (M3)
- Oxo-etoperidone (M3) Etoperidone M16 and Etoperidone M17
- Etoperidone M2 Etoperidone M7 and Etoperidone M8
- Etoperidone M2 Etoperidone M9
- Etoperidone M2 Etoperidone M15
- Etoperidone M2 Oxo-etoperidone (M3)
- Etoperidone Etoperidone M2
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.3519 predictedDeepCCS 1.0 (2019) [M+H]+ 151.70988 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.21841 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.38 mg/mL ALOGPS logP -0.44 ALOGPS logP 0.39 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 19.13 Chemaxon pKa (Strongest Basic) -5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 79.28 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 58.61 m3·mol-1 Chemaxon Polarizability 24.25 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