Metabolite Estazolam
- Name
- Estazolam
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 294.738
Monoisotopic: 294.067224079 - Chemical Formula
- C16H11ClN4
- InChI Key
- CDCHDCWJMGXXRH-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
- IUPAC Name
- 12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene
- SMILES
- ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1
- Reactions
- Adinazolam Estazolam
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.4597181 predictedDarkChem Lite v0.1.0 [M-H]- 161.69096 predictedDeepCCS 1.0 (2019) [M-H]- 168.4597181 predictedDarkChem Lite v0.1.0 [M-H]- 161.69096 predictedDeepCCS 1.0 (2019) [M+H]+ 169.1288181 predictedDarkChem Lite v0.1.0 [M+H]+ 164.04898 predictedDeepCCS 1.0 (2019) [M+H]+ 169.1288181 predictedDarkChem Lite v0.1.0 [M+H]+ 164.04898 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.9050181 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.14214 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.9050181 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.14214 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0015346
- KEGG Compound
- C06981
- ChemSpider
- 3146
- ChEBI
- 4858
- ChEMBL
- CHEMBL285674
- ZINC
- ZINC000000001370
- PharmGKB
- PA449502
- Wikipedia
- Estazolam
- Predicted Properties
Property Value Source Water Solubility 0.0423 mg/mL ALOGPS logP 1.72 ALOGPS logP 2.9 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 18.3 Chemaxon pKa (Strongest Basic) 4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 43.07 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 94.44 m3·mol-1 Chemaxon Polarizability 29.83 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