Metabolite 10,11-Dihydroxycarbamazepine
- Name
- 10,11-Dihydroxycarbamazepine
- Description
- Not Available
- Structure
Structure for 10,11-Dihydroxycarbamazepine
- Synonyms
- Not Available
- UNII
- 9WR2Y6JJ6A
- CAS number
- Not Available
- Weight
- Average: 270.2833
Monoisotopic: 270.100442324 - Chemical Formula
- C15H14N2O3
- InChI Key
- PRGQOPPDPVELEG-KBPBESRZSA-N
- InChI
- InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
- IUPAC Name
- (9S,10S)-9,10-dihydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboximidic acid
- SMILES
- O[C@@H]1[C@@H](O)C2=CC=CC=C2N(C(O)=N)C2=CC=CC=C12
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 164.7591988 predictedDarkChem Lite v0.1.0 [M-H]- 164.4786988 predictedDarkChem Lite v0.1.0 [M-H]- 159.05173 predictedDeepCCS 1.0 (2019) [M+H]+ 165.4068988 predictedDarkChem Lite v0.1.0 [M+H]+ 165.3096988 predictedDarkChem Lite v0.1.0 [M+H]+ 161.40973 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.3419988 predictedDarkChem Lite v0.1.0 [M+Na]+ 165.3596988 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.19553 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060568
- ChemSpider
- 102714
- ChEBI
- 83815
- ZINC
- ZINC000000896945
- Predicted Properties
Property Value Source Water Solubility 0.295 mg/mL ALOGPS logP 0.64 ALOGPS logP 1.41 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 5.13 Chemaxon pKa (Strongest Basic) 3.66 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 87.78 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 84.73 m3·mol-1 Chemaxon Polarizability 27.5 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