6-chloro-2,3,5,8-tetrahydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 182448
• Molecular Formular: C10H5ClO6
• Molecular Mass: 256.5961
• Monoisotopic Mass: 255.97746556
• SMILES: c12c(C(=O)C(=C(C1=O)O)O)c(c(cc2O)Cl)O
• Canonical SMILES: OC1=C(O)C(=O)c2c(C1=O)c(O)c(cc2O)Cl
• InChI: InChI=1S/C10H5ClO6/c11-2-1-3(12)4-5(6(2)13)8(15)10(17)9(16)7(4)14/h1,12-13,16-17H
• InChIKey: RHBBSGSAUMSTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3,5,8-tetrahydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 6-chloro-2,3,5,8-tetrahydroxynaphthalene-1,4-dione

Database IDs

• PubChem SID: 164238358
• PubChem CID: 928022

CALCULATED PROPERTIES

• Acid pKa: 6.1614456
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6687165
• LogD (pH = 7.4): 0.4626292
• Log P: 1.7539166
• Molar Refractivity: 58.8846 cm^3
• Polarizability: 21.467697 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds