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

• ChemBase ID: 183887
• Molecular Formular: C11H6Cl2O5
• Molecular Mass: 289.06834
• Monoisotopic Mass: 287.95922865
• SMILES: c12c(C(=O)C(=C(C1=O)Cl)Cl)c(c(c(c2O)C)O)O
• Canonical SMILES: ClC1=C(Cl)C(=O)c2c(C1=O)c(O)c(c(c2O)C)O
• InChI: InChI=1S/C11H6Cl2O5/c1-2-7(14)3-4(11(18)8(2)15)10(17)6(13)5(12)9(3)16/h14-15,18H,1H3
• InChIKey: VPFGQTGXNJSBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239797
• PubChem CID: 927605

CALCULATED PROPERTIES

• Acid pKa: 7.965423
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1734748
• LogD (pH = 7.4): 3.0713418
• Log P: 3.174948
• Molar Refractivity: 66.7497 cm^3
• Polarizability: 24.391792 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