Metabolite desmethyladinazolam
- Name
- desmethyladinazolam
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 323.78
Monoisotopic: 323.09377318 - Chemical Formula
- C17H14ClN5
- InChI Key
- IITNCTOGXYNNRY-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H14ClN5/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-10-16-22-21-15(9-19)23(14)16/h1-8H,9-10,19H2
- IUPAC Name
- 1-{12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanamine
- SMILES
- NCC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
- Reactions
- Adinazolam desmethyladinazolam
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.232432 predictedDarkChem Lite v0.1.0 [M-H]- 171.70909 predictedDeepCCS 1.0 (2019) [M+H]+ 177.957532 predictedDarkChem Lite v0.1.0 [M+H]+ 174.0671 predictedDeepCCS 1.0 (2019) [M+Na]+ 177.533932 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.08148 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060969
- ChemSpider
- 10509431
- ChEMBL
- CHEMBL336347
- ZINC
- ZINC000027324454
- Predicted Properties
Property Value Source Water Solubility 0.0725 mg/mL ALOGPS logP 1.62 ALOGPS logP 2.1 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 18.28 Chemaxon pKa (Strongest Basic) 7.61 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 69.09 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 102.24 m3·mol-1 Chemaxon Polarizability 33.46 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