Metabolite Letrozole ketone analog metabolite
- Name
- Letrozole ketone analog metabolite
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- LDF6VS0MD5
- CAS number
- Not Available
- Weight
- Average: 232.242
Monoisotopic: 232.063662886 - Chemical Formula
- C15H8N2O
- InChI Key
- UKOXPTLWNQHMJV-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H8N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8H
- IUPAC Name
- 4-(4-cyanobenzoyl)benzonitrile
- SMILES
- O=C(C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N
- Reactions
- Letrozole Letrozole ketone analog metabolite
- Letrozole ketone analog metabolite 4,4'-methanol-bisbenzonitrile
- 4,4'-methanol-bisbenzonitrile Letrozole carbinol glucuronide metabolite
- Letrozole ketone analog metabolite 4,4'-methanol-bisbenzonitrile
- Letrozole Letrozole ketone analog metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.536221 predictedDarkChem Lite v0.1.0 [M-H]- 153.75696 predictedDeepCCS 1.0 (2019) [M+H]+ 170.450521 predictedDarkChem Lite v0.1.0 [M+H]+ 156.11494 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.428221 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.2081 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8832546
- ZINC
- ZINC000021985088
- Predicted Properties
Property Value Source Water Solubility 0.0226 mg/mL ALOGPS logP 2.4 ALOGPS logP 3.14 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) -7.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 64.65 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 68.08 m3·mol-1 Chemaxon Polarizability 24.56 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon