2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile

• ChemBase ID: 4581
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: c1c(c2c(cc1O)cc(o2)c1ccc(cc1)O)CC#N
• Canonical SMILES: N#CCc1cc(O)cc2c1oc(c2)c1ccc(cc1)O
• InChI: InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2
• InChIKey: ZKJVCUXZMYKTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile
• IUPAC Traditional name: 2-[5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-yl]acetonitrile
• Synonyms: [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE

Database IDs

• PubChem SID: 160968013; 99443398
• PubChem CID: 656953

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.750551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.78792
• LogD (pH = 7.4): 2.7691905
• Log P: 2.7881622
• Molar Refractivity: 74.1615 cm^3
• Polarizability: 30.407974 Å^3
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.52
• LOG S: -3.04
• Solubility (Water): 2.42e-01 g/l

DETAILS

DrugBank - DB06927

Drug information: experimental