5,7-dihydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 192597
• Molecular Formular: C16H12O5
• Molecular Mass: 284.26348
• Monoisotopic Mass: 284.06847348
• SMILES: c1(c(=O)c2c(oc1)cc(cc2O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)c(O)cc(c2)O
• InChI: InChI=1S/C16H12O5/c1-20-13-5-3-2-4-10(13)11-8-21-14-7-9(17)6-12(18)15(14)16(11)19/h2-8,17-18H,1H3
• InChIKey: DCUDWBFIVIMNPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-3-(2-methoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164248507
• PubChem CID: 5310860

CALCULATED PROPERTIES

• Acid pKa: 6.6029053
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1900258
• LogD (pH = 7.4): 2.3757112
• Log P: 3.2227664
• Molar Refractivity: 76.1652 cm^3
• Polarizability: 29.015266 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds