2-(4,5-diiodo-1H-imidazol-1-yl)acetic acid

• ChemBase ID: 123474
• Molecular Formular: C5H4I2N2O2
• Molecular Mass: 377.9064
• Monoisotopic Mass: 377.83622338
• SMILES: n1(c(c(nc1)I)I)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cnc(c1I)I
• InChI: InChI=1S/C5H4I2N2O2/c6-4-5(7)9(2-8-4)1-3(10)11/h2H,1H2,(H,10,11)
• InChIKey: ZMSUNOJQTWFHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-diiodo-1H-imidazol-1-yl)acetic acid
• IUPAC Traditional name: (4,5-diiodoimidazol-1-yl)acetic acid
• Synonyms: 2-(4,5-diiodo-1H-imidazol-1-yl)acetic acid

Database IDs

• PubChem SID: 162217827
• PubChem CID: 45493724

CALCULATED PROPERTIES

• Acid pKa: 1.7894975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9937954
• LogD (pH = 7.4): -1.8269265
• Log P: 0.55768794
• Molar Refractivity: 54.7261 cm^3
• Polarizability: 22.664892 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true