Metabolite 7-OH-ondansetron
- Name
- 7-OH-ondansetron
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- FA93J3KSIH
- CAS number
- Not Available
- Weight
- Average: 309.369
Monoisotopic: 309.147726864 - Chemical Formula
- C18H19N3O2
- InChI Key
- DTJUCZWBHDEFRB-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H19N3O2/c1-11-19-7-8-21(11)10-12-3-6-15-17(18(12)23)14-5-4-13(22)9-16(14)20(15)2/h4-5,7-9,12,22H,3,6,10H2,1-2H3
- IUPAC Name
- 7-hydroxy-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one
- SMILES
- [H]C1=C([H])N(C(=N1)C([H])([H])[H])C([H])([H])C1([H])C(=O)C2=C(N(C3=C([H])C(O)=C([H])C([H])=C23)C([H])([H])[H])C([H])([H])C1([H])[H]
- Reactions
- Ondansetron 7-OH-ondansetron
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.0904285 predictedDarkChem Lite v0.1.0 [M-H]- 177.91122 predictedDeepCCS 1.0 (2019) [M+H]+ 188.5201285 predictedDarkChem Lite v0.1.0 [M+H]+ 179.71342 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.4238285 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.08907 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 31046611
- Predicted Properties
Property Value Source Water Solubility 0.42 mg/mL ALOGPS logP 2.03 ALOGPS logP 2.05 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 9.5 Chemaxon pKa (Strongest Basic) 7.34 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 60.05 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 88.76 m3·mol-1 Chemaxon Polarizability 34.25 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon