Metabolite (-)-thalidomide arene oxide
- Name
- (-)-thalidomide arene oxide
- Description
- Not Available
- Structure
Structure for (-)-thalidomide arene oxide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 274.232
Monoisotopic: 274.05897143 - Chemical Formula
- C13H10N2O5
- InChI Key
- MNALUCRLHVMELD-UEJVZZJDSA-N
- InChI
- InChI=1S/C13H10N2O5/c16-10-2-1-7(11(17)14-10)15-12(18)5-3-8-9(20-8)4-6(5)13(15)19/h3-4,7-9H,1-2H2,(H,14,16,17)/t7-,8?,9?/m0/s1
- IUPAC Name
- (3S)-3-{3,5-dioxo-1aH,3H,4H,5H,6aH-oxireno[2,3-f]isoindol-4-yl}piperidine-2,6-dione
- SMILES
- [H]N1C(=O)C([H])([H])C([H])([H])[C@]([H])(N2C(=O)C3=C([H])C4([H])OC4([H])C([H])=C3C2=O)C1=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 9.74 mg/mL ALOGPS logP -0.2 ALOGPS logP -1.4 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 11.59 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 96.08 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 64.8 m3·mol-1 Chemaxon Polarizability 25.07 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon