Metabolite 6-Hydroxy-R-acenocoumarol
- Name
- 6-Hydroxy-R-acenocoumarol
- Description
- Not Available
- Structure
Structure for 6-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
- RXFXXWMNPIVMHP-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H15NO7/c1-10(21)9-14(11-5-7-12(8-6-11)20(25)26)16-17(23)13-3-2-4-15(22)18(13)27-19(16)24/h2-8,14,22-23H,9H2,1H3
- IUPAC Name
- 4,8-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=CC(O)=C2OC1=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 187.40712 predictedDeepCCS 1.0 (2019) [M+H]+ 189.76512 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.7054 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0251 mg/mL ALOGPS logP 2.74 ALOGPS logP 3.03 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 4.92 Chemaxon pKa (Strongest Basic) -4.4 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 35.38 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