Metabolite 8-Hydroxy-R-acenocoumarol
- Name
- 8-Hydroxy-R-acenocoumarol
- Description
- Not Available
- Structure
Structure for 8-Hydroxy-R-acenocoumarol
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 369.3249
Monoisotopic: 369.084851839 - Chemical Formula
- C19H15NO7
- InChI Key
- SUHPKJKJROTWOQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H15NO7/c1-10(21)8-14(11-2-4-12(5-3-11)20(25)26)17-18(23)15-9-13(22)6-7-16(15)27-19(17)24/h2-7,9,14,22-23H,8H2,1H3
- IUPAC Name
- 4,6-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one
- SMILES
- CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC(O)=CC=C2OC1=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.3192241 predictedDarkChem Lite v0.1.0 [M-H]- 188.22552 predictedDeepCCS 1.0 (2019) [M+H]+ 204.2825241 predictedDarkChem Lite v0.1.0 [M+H]+ 190.58354 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.1306241 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.7195 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 22547036
- Predicted Properties
Property Value Source Water Solubility 0.0243 mg/mL ALOGPS logP 2.75 ALOGPS logP 2.38 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 4.89 Chemaxon pKa (Strongest Basic) -5.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 126.97 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 95.16 m3·mol-1 Chemaxon Polarizability 35.48 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