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

• ChemBase ID: 183221
• Molecular Formular: C11H6Cl2O4
• Molecular Mass: 273.06894
• Monoisotopic Mass: 271.96431403
• SMILES: c12c(C(=O)C(=C(C1=O)Cl)Cl)c(c(cc2O)C)O
• Canonical SMILES: ClC1=C(Cl)C(=O)c2c(C1=O)c(O)c(cc2O)C
• InChI: InChI=1S/C11H6Cl2O4/c1-3-2-4(14)5-6(9(3)15)11(17)8(13)7(12)10(5)16/h2,14-15H,1H3
• InChIKey: CLKWUVFJHCDRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239131
• PubChem CID: 928255

CALCULATED PROPERTIES

• Acid pKa: 9.752808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4784892
• LogD (pH = 7.4): 3.4766037
• Log P: 3.4785132
• Molar Refractivity: 64.7688 cm^3
• Polarizability: 23.700417 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds