7-methoxy-4H-chromen-4-one

• ChemBase ID: 79921
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: o1c2cc(ccc2c(=O)cc1)OC
• Canonical SMILES: COc1ccc2c(c1)occc2=O
• InChI: InChI=1S/C10H8O3/c1-12-7-2-3-8-9(11)4-5-13-10(8)6-7/h2-6H,1H3
• InChIKey: ZIPLCYUNFCYCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4H-chromen-4-one
• IUPAC Traditional name: 7-methoxychromen-4-one
• Synonyms: 7-methoxy-4H-chromen-4-one

Database IDs

• MDL Number: MFCD00218597
• PubChem SID: 162044684
• PubChem CID: 600605

CALCULATED PROPERTIES

• Acid pKa: 15.680043
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5118093
• LogD (pH = 7.4): 1.5118093
• Log P: 1.5118093
• Molar Refractivity: 47.7513 cm^3
• Polarizability: 18.133774 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true