Metabolite Etoperidone M17
- Name
- Etoperidone M17
- Description
- Not Available
- Structure
Structure for Etoperidone M17
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 241.203
Monoisotopic: 241.069870466 - Chemical Formula
- C9H11N3O5
- InChI Key
- OQUVVBCVEBCWGP-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H11N3O5/c1-5(13)8-10-11(4-3-7(15)16)9(17)12(8)6(2)14/h3-4H2,1-2H3,(H,15,16)
- IUPAC Name
- 3-(3,4-diacetyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanoic acid
- SMILES
- CC(=O)N1C(=O)N(CCC(O)=O)N=C1C(C)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.56075 predictedDeepCCS 1.0 (2019) [M+H]+ 151.95631 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.87376 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.71 mg/mL ALOGPS logP -0.54 ALOGPS logP -0.71 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 3.87 Chemaxon pKa (Strongest Basic) -6.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 107.35 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 53.76 m3·mol-1 Chemaxon Polarizability 22.29 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon