Metabolite 5-hydroxybendazac
- Name
- 5-hydroxybendazac
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 298.298
Monoisotopic: 298.095356939 - Chemical Formula
- C16H14N2O4
- InChI Key
- RBHGJSQCPLSKMB-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H14N2O4/c19-12-6-7-14-13(8-12)16(22-10-15(20)21)17-18(14)9-11-4-2-1-3-5-11/h1-8,19H,9-10H2,(H,20,21)
- IUPAC Name
- 2-[(1-benzyl-5-hydroxy-1H-indazol-3-yl)oxy]acetic acid
- SMILES
- OC(=O)COC1=NN(CC2=CC=CC=C2)C2=C1C=C(O)C=C2
- Reactions
- Bendazac 5-hydroxybendazac
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.2340948 predictedDarkChem Lite v0.1.0 [M-H]- 163.91884 predictedDeepCCS 1.0 (2019) [M+H]+ 179.9532948 predictedDarkChem Lite v0.1.0 [M+H]+ 166.27684 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.5383948 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.37 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 118823
- Predicted Properties
Property Value Source Water Solubility 0.306 mg/mL ALOGPS logP 2.66 ALOGPS logP 2.76 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 3.41 Chemaxon pKa (Strongest Basic) 0.23 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.58 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 90.74 m3·mol-1 Chemaxon Polarizability 29.96 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