Metabolite 10,11-Epoxycarbamazepine
- Name
- 10,11-Epoxycarbamazepine
- Description
- Not Available
- Structure
Structure for 10,11-Epoxycarbamazepine
- Synonyms
- Not Available
- UNII
- QC9505F279
- CAS number
- Not Available
- Weight
- Average: 252.268
Monoisotopic: 252.089877638 - Chemical Formula
- C15H12N2O2
- InChI Key
- ZRWWEEVEIOGMMT-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
- IUPAC Name
- 3-oxa-11-azatetracyclo[10.4.0.0^{2,4}.0^{5,10}]hexadeca-1(16),5,7,9,12,14-hexaene-11-carboxamide
- SMILES
- NC(=O)N1C2=CC=CC=C2C2OC2C2=CC=CC=C12
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 161.2575765 predictedDarkChem Lite v0.1.0 [M-H]- 146.54152 predictedDeepCCS 1.0 (2019) [M+H]+ 161.9565765 predictedDarkChem Lite v0.1.0 [M+H]+ 148.93709 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.7105765 predictedDarkChem Lite v0.1.0 [M+Na]+ 154.84961 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060658
- KEGG Compound
- C07496
- ChemSpider
- 2458
- BindingDB
- 50446047
- ChEBI
- 3388
- ChEMBL
- CHEMBL1258
- Predicted Properties
Property Value Source Water Solubility 1.34 mg/mL ALOGPS logP 1.58 ALOGPS logP 1.97 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 15.96 Chemaxon pKa (Strongest Basic) -3.7 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 69.98 m3·mol-1 Chemaxon Polarizability 25.6 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