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

• ChemBase ID: 181343
• Molecular Formular: C10H4Cl2O5
• Molecular Mass: 275.04176
• Monoisotopic Mass: 273.94357859
• SMILES: c12c(C(=O)C(=C(C1=O)Cl)Cl)c(c(cc2O)O)O
• Canonical SMILES: ClC1=C(Cl)C(=O)c2c(C1=O)c(O)c(cc2O)O
• InChI: InChI=1S/C10H4Cl2O5/c11-6-7(12)10(17)5-4(9(6)16)2(13)1-3(14)8(5)15/h1,13-15H
• InChIKey: JYSPNUUGOPMAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237253
• PubChem CID: 927671

CALCULATED PROPERTIES

• Acid pKa: 7.4905415
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6571476
• LogD (pH = 7.4): 2.4062035
• Log P: 2.6615267
• Molar Refractivity: 61.7085 cm^3
• Polarizability: 22.655159 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