2-chloro-3-hydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 184115
• Molecular Formular: C10H5ClO3
• Molecular Mass: 208.5979
• Monoisotopic Mass: 207.9927217
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)O)Cl
• Canonical SMILES: OC1=C(Cl)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H5ClO3/c11-7-8(12)5-3-1-2-4-6(5)9(13)10(7)14/h1-4,14H
• InChIKey: FIGWNRLKJUUMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-hydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2-chloro-3-hydroxynaphthalene-1,4-dione

Database IDs

• PubChem SID: 164240025
• PubChem CID: 73711

CALCULATED PROPERTIES

• Acid pKa: 6.785568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.342681
• LogD (pH = 7.4): 0.6562448
• Log P: 1.3646126
• Molar Refractivity: 52.9419 cm^3
• Polarizability: 19.359291 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds