(2-oxoheptyl)phosphonic acid

• ChemBase ID: 5543
• Molecular Formular: C7H15O4P
• Molecular Mass: 194.165361
• Monoisotopic Mass: 194.07079559
• SMILES: CCCCCC(=O)CP(=O)(O)O
• Canonical SMILES: CCCCCC(=O)CP(=O)(O)O
• InChI: InChI=1S/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)
• InChIKey: ACMQFLCUSWMWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-oxoheptyl)phosphonic acid
• IUPAC Traditional name: 2-oxoheptylphosphonic acid
• Synonyms: 2-OXOHEPTYLPHOSPHONIC ACID

Database IDs

• PubChem SID: 160968971; 99444383
• PubChem CID: 4369424

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.683434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5630746
• LogD (pH = 7.4): -1.6404912
• Log P: 0.7305056
• Molar Refractivity: 45.615 cm^3
• Polarizability: 18.001152 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.49
• LOG S: -1.22
• Solubility (Water): 1.16e+01 g/l

DETAILS

DrugBank - DB07912

Drug information: experimental