2-hydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 85311
• Molecular Formular: C14H8O3
• Molecular Mass: 224.21152
• Monoisotopic Mass: 224.04734412
• SMILES: O=C1c2c(ccc(c2)O)C(=O)c2ccccc12
• Canonical SMILES: Oc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H
• InChIKey: GCDBEYOJCZLKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 2-hydroxyanthraquinone
• Synonyms: 2-hydroxyanthraquinone

Database IDs

• MDL Number: MFCD00027374
• PubChem SID: 162072427
• PubChem CID: 11796

CALCULATED PROPERTIES

• Acid pKa: 7.2980547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6083307
• LogD (pH = 7.4): 2.2640657
• Log P: 2.6151407
• Molar Refractivity: 63.1319 cm^3
• Polarizability: 23.903652 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true