Metabolite Oxcarbazepine sulfate metabolite
- Name
- Oxcarbazepine sulfate metabolite
- Description
- Not Available
- Structure
Structure for Oxcarbazepine sulfate metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 331.32
Monoisotopic: 331.039416216 - Chemical Formula
- C15H11N2O5S
- InChI Key
- XZWZPMSCRUKWML-UHFFFAOYSA-M
- InChI
- InChI=1S/C15H12N2O5S/c16-15(18)17-12-7-3-1-5-10(12)9-14(22-23(19,20)21)11-6-2-4-8-13(11)17/h1-9H,(H2,16,18)(H,19,20,21)/p-1
- IUPAC Name
- 2-carbamoyl-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl sulfate
- SMILES
- NC(=O)N1C2=CC=CC=C2C=C(OS([O-])(=O)=O)C2=C1C=CC=C2
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.128 predictedDeepCCS 1.0 (2019) [M+H]+ 171.48601 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.97493 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0706 mg/mL ALOGPS logP 1.17 ALOGPS logP 1.54 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) -1.9 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 112.76 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 82.65 m3·mol-1 Chemaxon Polarizability 30.64 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon