5,8-dihydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione

• ChemBase ID: 205171
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: c12c(C(=O)C=C(C1=O)C)c(ccc2O)O
• Canonical SMILES: CC1=CC(=O)c2c(C1=O)c(O)ccc2O
• InChI: InChI=1S/C11H8O4/c1-5-4-8(14)9-6(12)2-3-7(13)10(9)11(5)15/h2-4,12-13H,1H3
• InChIKey: YKPXIWHBRBFRQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dihydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione
• IUPAC Traditional name: 5,8-dihydroxy-2-methylnaphthalene-1,4-dione

Database IDs

• PubChem SID: 164261081
• PubChem CID: 271296

CALCULATED PROPERTIES

• Acid pKa: 9.724559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5827122
• LogD (pH = 7.4): 2.5807016
• Log P: 2.5827377
• Molar Refractivity: 54.5021 cm^3
• Polarizability: 19.9265 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds