[(7-methoxy-2-oxo-2H-chromen-4-yl)methyl]phosphonic acid

• ChemBase ID: 221623
• Molecular Formular: C11H11O6P
• Molecular Mass: 270.175201
• Monoisotopic Mass: 270.0293247
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CP(=O)(O)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CP(=O)(O)O
• InChI: InChI=1S/C11H11O6P/c1-16-8-2-3-9-7(6-18(13,14)15)4-11(12)17-10(9)5-8/h2-5H,6H2,1H3,(H2,13,14,15)
• InChIKey: HFSBVOLOSSLWNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(7-methoxy-2-oxo-2H-chromen-4-yl)methyl]phosphonic acid
• IUPAC Traditional name: (7-methoxy-2-oxochromen-4-yl)methylphosphonic acid

Database IDs

• PubChem SID: 164277533
• PubChem CID: 326957

CALCULATED PROPERTIES

• Acid pKa: 1.7330009
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.416678
• LogD (pH = 7.4): -2.4902544
• Log P: -0.12473766
• Molar Refractivity: 63.109 cm^3
• Polarizability: 24.398464 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds