7-hydroxy-8-iodo-4-methyl-2H-chromen-2-one

• ChemBase ID: 188789
• Molecular Formular: C10H7IO3
• Molecular Mass: 302.06525
• Monoisotopic Mass: 301.94399208
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1I)O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(I)c(cc2)O
• InChI: InChI=1S/C10H7IO3/c1-5-4-8(13)14-10-6(5)2-3-7(12)9(10)11/h2-4,12H,1H3
• InChIKey: QVRPVXDKAYTMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-8-iodo-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-8-iodo-4-methylchromen-2-one

Database IDs

• PubChem SID: 164244699
• PubChem CID: 5415301

CALCULATED PROPERTIES

• Acid pKa: 6.7040653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6819952
• LogD (pH = 7.4): 1.9476569
• Log P: 2.7081335
• Molar Refractivity: 61.174 cm^3
• Polarizability: 23.432417 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds