(9,10-dioxo-9,10-dihydroanthracen-1-yl)arsonic acid

• ChemBase ID: 112804
• Molecular Formular: C14H9AsO5
• Molecular Mass: 332.13986
• Monoisotopic Mass: 331.96659439
• SMILES: O[As](=O)(O)c1cccc2c1C(=O)c1ccccc1C2=O
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cccc2[As](=O)(O)O
• InChI: InChI=1S/C14H9AsO5/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18,19)20/h1-7H,(H2,18,19,20)
• InChIKey: QTRRZTHOOLTNML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9,10-dioxo-9,10-dihydroanthracen-1-yl)arsonic acid
• IUPAC Traditional name: 9,10-dioxoanthracen-1-ylarsonic acid
• Synonyms: ANTHRAQUINONE-1-ARSONIC ACID

Database IDs

• PubChem SID: 162106882
• PubChem CID: 20095232

CALCULATED PROPERTIES

• Acid pKa: 2.8103273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8031733
• LogD (pH = 7.4): -1.0372378
• Log P: 1.3246
• Molar Refractivity: 67.1394 cm^3
• Polarizability: 28.754242 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225930

MP Biomedicals Rare Chemical collection