7-methoxy-3-(pyridin-2-yl)-4H-chromen-4-one

• ChemBase ID: 182000
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)c1ccccn1
• InChI: InChI=1S/C15H11NO3/c1-18-10-5-6-11-14(8-10)19-9-12(15(11)17)13-4-2-3-7-16-13/h2-9H,1H3
• InChIKey: IRNJRGBZBUHTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237910
• PubChem CID: 740747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3470197
• LogD (pH = 7.4): 2.3480618
• Log P: 2.348075
• Molar Refractivity: 69.6745 cm^3
• Polarizability: 26.889553 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds