Metabolite desmethyldiazepam
- Name
- desmethyldiazepam
- Description
- Not Available
- Structure
Structure for desmethyldiazepam
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 270.714
Monoisotopic: 270.055990691 - Chemical Formula
- C15H11ClN2O
- InChI Key
- AKPLHCDWDRPJGD-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
- IUPAC Name
- 7-chloro-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
- SMILES
- ClC1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.002191 predictedDarkChem Lite v0.1.0 [M-H]- 161.6612 predictedDeepCCS 1.0 (2019) [M-H]- 163.002191 predictedDarkChem Lite v0.1.0 [M-H]- 161.6612 predictedDeepCCS 1.0 (2019) [M+H]+ 163.316791 predictedDarkChem Lite v0.1.0 [M+H]+ 164.01918 predictedDeepCCS 1.0 (2019) [M+H]+ 163.316791 predictedDarkChem Lite v0.1.0 [M+H]+ 164.01918 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.076391 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.11234 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.076391 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.11234 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060538
- KEGG Compound
- C07486
- ChemSpider
- 2890
- BindingDB
- 50027835
- ChEBI
- 111762
- ChEMBL
- CHEMBL523
- ZINC
- ZINC000001249069
- Wikipedia
- Nordazepam
- Predicted Properties
Property Value Source Water Solubility 0.0219 mg/mL ALOGPS logP 2.79 ALOGPS logP 3.21 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 12.3 Chemaxon pKa (Strongest Basic) 2.85 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 41.46 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 76.7 m3·mol-1 Chemaxon Polarizability 27.41 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