5-phosphonopentanoic acid

• ChemBase ID: 75003
• Molecular Formular: C5H11O5P
• Molecular Mass: 182.111601
• Monoisotopic Mass: 182.03441008
• SMILES: P(=O)(O)(O)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCP(=O)(O)O
• InChI: InChI=1S/C5H11O5P/c6-5(7)3-1-2-4-11(8,9)10/h1-4H2,(H,6,7)(H2,8,9,10)
• InChIKey: XWCXIPMQBWAVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phosphonopentanoic acid
• IUPAC Traditional name: 5-phosphonopentanoic acid
• Synonyms: 5-Phosphonopentanoic acid

Database IDs

• MDL Number: MFCD00775363
• PubChem SID: 162039921
• PubChem CID: 2773807

CALCULATED PROPERTIES

• Acid pKa: 1.8095642
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.0057635
• LogD (pH = 7.4): -5.8443837
• Log P: -0.76869977
• Molar Refractivity: 37.4418 cm^3
• Polarizability: 14.946816 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true