1-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase ID: 181660
• Molecular Formular: C15H8O5
• Molecular Mass: 268.22102
• Monoisotopic Mass: 268.03717336
• SMILES: c12C(=O)c3c(C(=O)c1ccc(c2O)C(=O)O)cccc3
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(O)c(cc2)C(=O)O
• InChI: InChI=1S/C15H8O5/c16-12-7-3-1-2-4-8(7)13(17)11-9(12)5-6-10(14(11)18)15(19)20/h1-6,18H,(H,19,20)
• InChIKey: KUNHZSKWJIXMCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC Traditional name: 1-hydroxy-9,10-dioxoanthracene-2-carboxylic acid

Database IDs

• PubChem SID: 164237570
• PubChem CID: 235576

CALCULATED PROPERTIES

• Acid pKa: 2.3312385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.56076336
• LogD (pH = 7.4): 0.055577006
• Log P: 3.5727236
• Molar Refractivity: 70.3881 cm^3
• Polarizability: 26.27782 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds