3-(isoquinolin-1-yl)phenol

• ChemBase ID: 349629
• Molecular Formular: C15H11NO
• Molecular Mass: 221.25394
• Monoisotopic Mass: 221.08406398
• SMILES: c1(c2cc(O)ccc2)c2c(ccn1)cccc2
• Canonical SMILES: Oc1cccc(c1)c1nccc2c1cccc2
• InChI: InChI=1S/C15H11NO/c17-13-6-3-5-12(10-13)15-14-7-2-1-4-11(14)8-9-16-15/h1-10,17H
• InChIKey: STGPFROIOATLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isoquinolin-1-yl)phenol
• IUPAC Traditional name: 3-(isoquinolin-1-yl)phenol
• Synonyms: 3-isoquinolin-1-ylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.608422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4158704
• LogD (pH = 7.4): 3.4711008
• Log P: 3.4745605
• Molar Refractivity: 67.0964 cm^3
• Polarizability: 28.695728 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.44
• LOG S: -3.17
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1