Metabolite N-desmethylclobazam
- Name
- N-desmethylclobazam
- Description
- Not Available
- Structure
- Synonyms
- norclobazam
- UNII
- MZ4L647O2H
- CAS number
- Not Available
- Weight
- Average: 286.713
Monoisotopic: 286.050905313 - Chemical Formula
- C15H11ClN2O2
- InChI Key
- RRTVVRIFVKKTJK-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)
- IUPAC Name
- 8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione
- SMILES
- OC1=NC2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)C1
- Reactions
- Clobazam N-desmethylclobazam
- N-desmethylclobazam 4'-hydroxy-N-desmethylclobazam
- Clobazam N-desmethylclobazam
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.1134419 predictedDarkChem Lite v0.1.0 [M-H]- 160.36842 predictedDeepCCS 1.0 (2019) [M+H]+ 165.9091419 predictedDarkChem Lite v0.1.0 [M+H]+ 162.72643 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.2045419 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.81958 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060970
- ChemSpider
- 80921
- ChEBI
- 190616
- ChEMBL
- CHEMBL2260842
- ZINC
- ZINC000005933892
- Predicted Properties
Property Value Source Water Solubility 0.0387 mg/mL ALOGPS logP 2.44 ALOGPS logP 2.69 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 5.8 Chemaxon pKa (Strongest Basic) -7.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 49.41 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 77.18 m3·mol-1 Chemaxon Polarizability 28.05 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