1-(2,4-dihydroxyphenyl)-2-(1,2-oxazol-3-yl)ethan-1-one

• ChemBase ID: 184968
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(C(=O)Cc2nocc2)c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)Cc1nocc1
• InChI: InChI=1S/C11H9NO4/c13-8-1-2-9(11(15)6-8)10(14)5-7-3-4-16-12-7/h1-4,6,13,15H,5H2
• InChIKey: UDKXIWGGUQZXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxyphenyl)-2-(1,2-oxazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxyphenyl)-2-(1,2-oxazol-3-yl)ethanone

Database IDs

• PubChem SID: 164240878
• PubChem CID: 763991

CALCULATED PROPERTIES

• Acid pKa: 7.8482947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1565661
• LogD (pH = 7.4): 2.026808
• Log P: 2.1584983
• Molar Refractivity: 56.2145 cm^3
• Polarizability: 20.922318 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds