3-[4-(hydroxymethyl)phenyl]-4H-chromen-4-one

• ChemBase ID: 580121
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C16H12O3/c17-9-11-5-7-12(8-6-11)14-10-19-15-4-2-1-3-13(15)16(14)18/h1-8,10,17H,9H2
• InChIKey: KRVPWIAUESBDTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(hydroxymethyl)phenyl]-4H-chromen-4-one
• IUPAC Traditional name: 3-[4-(hydroxymethyl)phenyl]chromen-4-one
• Synonyms: 3-[4-(hydroxymethyl)phenyl]-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.939583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5702186
• LogD (pH = 7.4): 2.5702186
• Log P: 2.5702186
• Molar Refractivity: 72.5561 cm^3
• Polarizability: 27.721329 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -2.19
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2