{[2-(4-iodophenyl)acetamido]methyl}phosphinic acid

• ChemBase ID: 3744
• Molecular Formular: C9H11INO3P
• Molecular Mass: 339.066771
• Monoisotopic Mass: 338.95212785
• SMILES: P(=O)(O)CNC(=O)Cc1ccc(I)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)I)NCP(=O)O
• InChI: InChI=1S/C9H11INO3P/c10-8-3-1-7(2-4-8)5-9(12)11-6-15(13)14/h1-4,15H,5-6H2,(H,11,12)(H,13,14)
• InChIKey: NJMHQBSYSLWOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-iodophenyl)acetamido]methyl}phosphinic acid
• IUPAC Traditional name: C9H11INO3P
• Synonyms: (P-Iodophenylacetylamino)Methylphosphinic Acid

Database IDs

• PubChem SID: 160967182; 46505432
• PubChem CID: 1290; 6327749

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9331075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.96002704
• LogD (pH = 7.4): -0.9807295
• Log P: 1.2828
• Molar Refractivity: 66.1785 cm^3
• Polarizability: 26.161987 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.55
• LOG S: -3.55
• Solubility (Water): 9.48e-02 g/l

DETAILS

DrugBank - DB04123

Drug information: experimental