2-(furan-2-yl)-4H-chromen-4-one

• ChemBase ID: 187586
• Molecular Formular: C13H8O3
• Molecular Mass: 212.20082
• Monoisotopic Mass: 212.04734412
• SMILES: c1(cc(=O)c2c(o1)cccc2)c1occc1
• Canonical SMILES: O=c1cc(oc2c1cccc2)c1ccco1
• InChI: InChI=1S/C13H8O3/c14-10-8-13(12-6-3-7-15-12)16-11-5-2-1-4-9(10)11/h1-8H
• InChIKey: BAYZQQMFPJBSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 2-(furan-2-yl)chromen-4-one

Database IDs

• PubChem SID: 164243496
• PubChem CID: 240054

CALCULATED PROPERTIES

• Acid pKa: 13.820555
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0276318
• LogD (pH = 7.4): 2.0276315
• Log P: 2.0276318
• Molar Refractivity: 59.3621 cm^3
• Polarizability: 22.137022 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds