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

• ChemBase ID: 182901
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)c1nocc1
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)c1nocc1
• InChI: InChI=1S/C13H9NO4/c1-16-8-2-3-9-12(6-8)17-7-10(13(9)15)11-4-5-18-14-11/h2-7H,1H3
• InChIKey: XCINEFKRVDPUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238811
• PubChem CID: 618272

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9302927
• LogD (pH = 7.4): 1.9302928
• Log P: 1.9302928
• Molar Refractivity: 63.2734 cm^3
• Polarizability: 23.820024 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds