Metabolite 7-Hydroxy-R-acenocoumarol
- Name
- 7-Hydroxy-R-acenocoumarol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 369.3249
Monoisotopic: 369.084851839 - Chemical Formula
- C19H15NO7
- InChI Key
- JTCREUDLEYTCAB-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H15NO7/c1-10(21)8-15(11-2-4-12(5-3-11)20(25)26)17-18(23)14-7-6-13(22)9-16(14)27-19(17)24/h2-7,9,15,22-23H,8H2,1H3
- IUPAC Name
- 4,7-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=C(O)C=C2OC1=O
- Reactions
- Acenocoumarol 7-Hydroxy-R-acenocoumarol
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.0704241 predictedDarkChem Lite v0.1.0 [M-H]- 187.98619 predictedDeepCCS 1.0 (2019) [M+H]+ 203.5577241 predictedDarkChem Lite v0.1.0 [M+H]+ 190.3442 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.3111241 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.46945 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 22547037
- Predicted Properties
Property Value Source Water Solubility 0.0227 mg/mL ALOGPS logP 2.76 ALOGPS logP 2.38 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 5.07 Chemaxon pKa (Strongest Basic) -6.9 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 35.51 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