7-hydroxy-2-methyl-3-(1,2-oxazol-3-yl)-4H-chromen-4-one

• ChemBase ID: 208119
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1nocc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1nocc1)C
• InChI: InChI=1S/C13H9NO4/c1-7-12(10-4-5-17-14-10)13(16)9-3-2-8(15)6-11(9)18-7/h2-6,15H,1H3
• InChIKey: PQDHZNKCBRSBHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-methyl-3-(1,2-oxazol-3-yl)-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-2-methyl-3-(1,2-oxazol-3-yl)chromen-4-one

Database IDs

• PubChem SID: 164264029
• PubChem CID: 5417007

CALCULATED PROPERTIES

• Acid pKa: 6.437147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9393249
• LogD (pH = 7.4): 1.0057495
• Log P: 1.9864714
• Molar Refractivity: 64.6102 cm^3
• Polarizability: 23.751045 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds