Metabolite Carbamazepine 2,3-epoxide
- Name
- Carbamazepine 2,3-epoxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- ROH7C1VN86
- CAS number
- Not Available
- Weight
- Average: 252.268
Monoisotopic: 252.089877638 - Chemical Formula
- C15H12N2O2
- InChI Key
- AUCXBTOAZTYKIN-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H12N2O2/c16-15(18)17-11-4-2-1-3-9(11)5-6-10-7-13-14(19-13)8-12(10)17/h1-8,13-14H,(H2,16,18)
- IUPAC Name
- 14-oxa-2-azatetracyclo[9.5.0.0^{3,8}.0^{13,15}]hexadeca-1(16),3,5,7,9,11-hexaene-2-carboxamide
- SMILES
- NC(=O)N1C2=CC=CC=C2C=CC2=CC3OC3C=C12
- Reactions
- Carbamazepine Carbamazepine 2,3-epoxide
- Carbamazepine 2,3-epoxide 2-hydroxycarbamazepine
- 2-hydroxycarbamazepine 2-hydroxyiminostilbene
- 2-hydroxyiminostilbene Iminoquinone
- 2-hydroxycarbamazepine 2-hydroxyiminostilbene
- Carbamazepine 2,3-epoxide 2-hydroxycarbamazepine
- Carbamazepine Carbamazepine 2,3-epoxide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 154.51845 predictedDeepCCS 1.0 (2019) [M+H]+ 156.914 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.82652 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 59695376
- Predicted Properties
Property Value Source Water Solubility 0.602 mg/mL ALOGPS logP 0.96 ALOGPS logP 1.03 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 15.96 Chemaxon pKa (Strongest Basic) -2.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.86 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 74.03 m3·mol-1 Chemaxon Polarizability 25.62 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