1-(2,4-dihydroxyphenyl)-2-(quinolin-7-yl)ethan-1-one

• ChemBase ID: 182381
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1(C(=O)Cc2cc3ncccc3cc2)c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C17H13NO3/c19-13-5-6-14(17(21)10-13)16(20)9-11-3-4-12-2-1-7-18-15(12)8-11/h1-8,10,19,21H,9H2
• InChIKey: JGGAMHOLNQQBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxyphenyl)-2-(quinolin-7-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxyphenyl)-2-(quinolin-7-yl)ethanone

Database IDs

• PubChem SID: 164238291
• PubChem CID: 928003

CALCULATED PROPERTIES

• Acid pKa: 7.8744583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.545203
• LogD (pH = 7.4): 3.440849
• Log P: 3.5657573
• Molar Refractivity: 79.0658 cm^3
• Polarizability: 31.487831 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds