2-hydroxy-3-methoxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 180792
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)OC)O
• Canonical SMILES: COC1=C(O)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H8O4/c1-15-11-9(13)7-5-3-2-4-6(7)8(12)10(11)14/h2-5,14H,1H3
• InChIKey: JNBVXNSWFXSRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-methoxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-hydroxy-3-methoxynaphthalene-1,4-dione

Database IDs

• PubChem SID: 164236702
• PubChem CID: 609244

CALCULATED PROPERTIES

• Acid pKa: 7.5736694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5661811
• LogD (pH = 7.4): 0.34709695
• Log P: 0.56983
• Molar Refractivity: 54.8692 cm^3
• Polarizability: 20.01641 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds