[2-(isoquinolin-5-yl)phenyl]methanol

• ChemBase ID: 319190
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: c1(c2c(CO)cccc2)c2c(cncc2)ccc1
• Canonical SMILES: OCc1ccccc1c1cccc2c1ccnc2
• InChI: InChI=1S/C16H13NO/c18-11-13-4-1-2-6-14(13)16-7-3-5-12-10-17-9-8-15(12)16/h1-10,18H,11H2
• InChIKey: QYNNJLXIFNJTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(isoquinolin-5-yl)phenyl]methanol
• IUPAC Traditional name: [2-(isoquinolin-5-yl)phenyl]methanol
• Synonyms: (2-isoquinolin-5-ylphenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5397818
• LogD (pH = 7.4): 2.6237133
• Log P: 2.6249259
• Molar Refractivity: 72.3034 cm^3
• Polarizability: 30.547752 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.37
• LOG S: -2.94
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2