3-(1,3-benzoxazol-2-yl)-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 223070
• Molecular Formular: C16H9NO4
• Molecular Mass: 279.24696
• Monoisotopic Mass: 279.05315777
• SMILES: c1(c2nc3c(o2)cccc3)c(=O)oc2c(c1)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C16H9NO4/c18-10-6-5-9-7-11(16(19)21-14(9)8-10)15-17-12-3-1-2-4-13(12)20-15/h1-8,18H
• InChIKey: IKLXGICISXJRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)-7-hydroxychromen-2-one

Database IDs

• PubChem SID: 164278980
• PubChem CID: 5340749

CALCULATED PROPERTIES

• Acid pKa: 7.7082396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8693833
• LogD (pH = 7.4): 2.6997058
• Log P: 2.8720465
• Molar Refractivity: 74.1239 cm^3
• Polarizability: 29.463766 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds