2,3,5,6,8-pentahydroxy-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 125201
• Molecular Formular: C10H6O7
• Molecular Mass: 238.15044
• Monoisotopic Mass: 238.01135253
• SMILES: Oc1c(O)cc(O)c2C(=O)C(=C(O)C(=O)c12)O
• Canonical SMILES: OC1=C(O)C(=O)c2c(C1=O)c(O)c(cc2O)O
• InChI: InChI=1S/C10H6O7/c11-2-1-3(12)6(13)5-4(2)7(14)9(16)10(17)8(5)15/h1,11-13,16-17H
• InChIKey: HYVDWYISUNRFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6,8-pentahydroxy-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 2,3,5,6,8-pentahydroxynaphthalene-1,4-dione
• Synonyms: 2,3,5,6,8-Pentahydroxy-1,4-naphthalenedione

Database IDs

• PubChem SID: 162219551
• PubChem CID: 10444193
• CHEMBL: 452666
• Chemspider ID: 10287017
• Wikipedia Title: 2,3,5,6,8-Pentahydroxy-1,4-naphthalenedione

CALCULATED PROPERTIES

• Acid pKa: 6.4153666
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.7964485
• LogD (pH = 7.4): -0.24591877
• Log P: 0.8463066
• Molar Refractivity: 56.0607 cm^3
• Polarizability: 20.160322 Å^3
• Polar Surface Area: 135.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true