6,7-dichloro-3,5,8-trihydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 181089
• Molecular Formular: C11H6Cl2O5
• Molecular Mass: 289.06834
• Monoisotopic Mass: 287.95922865
• SMILES: c12c(C(=O)C(=C(C1=O)C)O)c(c(c(c2O)Cl)Cl)O
• Canonical SMILES: OC1=C(C)C(=O)c2c(C1=O)c(O)c(c(c2O)Cl)Cl
• InChI: InChI=1S/C11H6Cl2O5/c1-2-7(14)3-4(11(18)8(2)15)10(17)6(13)5(12)9(3)16/h15-17H,1H3
• InChIKey: LGTPFUFUFYEBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-3,5,8-trihydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 6,7-dichloro-3,5,8-trihydroxy-2-methylnaphthalene-1,4-dione

Database IDs

• PubChem SID: 164236999
• PubChem CID: 927605

CALCULATED PROPERTIES

• Acid pKa: 6.438553
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2248015
• LogD (pH = 7.4): 2.2011886
• Log P: 3.2721694
• Molar Refractivity: 66.0791 cm^3
• Polarizability: 24.596956 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds