5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile

• ChemBase ID: 4850
• Molecular Formular: C15H9NO3
• Molecular Mass: 251.23686
• Monoisotopic Mass: 251.05824315
• SMILES: c1(ccc(cc1)c1cc2c(o1)c(cc(c2)O)C#N)O
• Canonical SMILES: N#Cc1cc(O)cc2c1oc(c2)c1ccc(cc1)O
• InChI: InChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H
• InChIKey: GGEKOZPXKBYLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile
• IUPAC Traditional name: 5-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-7-carbonitrile
• Synonyms: 5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-CARBONITRILE

Database IDs

• PubChem SID: 99443669; 160968282
• PubChem CID: 656952

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9025927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.946857
• LogD (pH = 7.4): 2.8275454
• Log P: 2.9485612
• Molar Refractivity: 69.5962 cm^3
• Polarizability: 28.725183 Å^3
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.01
• LOG S: -2.98
• Solubility (Water): 2.63e-01 g/l

DETAILS

DrugBank - DB07198

Drug information: experimental