2,3,5,7-tetrahydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 125202
• Molecular Formular: C10H6O6
• Molecular Mass: 222.15104
• Monoisotopic Mass: 222.01643791
• SMILES: Oc1cc(O)c2c(c1)C(=O)C(=C(O)C2=O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)C(=O)C(=C(C2=O)O)O
• InChI: InChI=1S/C10H6O6/c11-3-1-4-6(5(12)2-3)8(14)10(16)9(15)7(4)13/h1-2,11-12,15-16H
• InChIKey: RWRKDUHFUYRCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,7-tetrahydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,3,5,7-tetrahydroxynaphthalene-1,4-dione
• Synonyms: 2,3,5,7-Tetrahydroxy-1,4-naphthalenedione

Database IDs

• PubChem SID: 162219552
• PubChem CID: 324101
• Chemspider ID: 14617131
• Wikipedia Title: 2,3,5,7-Tetrahydroxy-1,4-naphthalenedione

CALCULATED PROPERTIES

• Acid pKa: 6.5926027
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.4661041
• LogD (pH = 7.4): -0.45061725
• Log P: 0.49987194
• Molar Refractivity: 54.0798 cm^3
• Polarizability: 19.465511 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true