2-(carboxyformamido)-5-iodobenzoic acid

• ChemBase ID: 2388
• Molecular Formular: C9H6INO5
• Molecular Mass: 335.05211
• Monoisotopic Mass: 334.9290703
• SMILES: c1cc(c(cc1I)C(=O)O)NC(=O)C(=O)O
• Canonical SMILES: Ic1ccc(c(c1)C(=O)O)NC(=O)C(=O)O
• InChI: InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
• InChIKey: SHSWHSQPJKMCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxyformamido)-5-iodobenzoic acid
• IUPAC Traditional name: novo nordisk a/S compound
• Synonyms: Novo Nordisk a/S Compound

Database IDs

• PubChem SID: 46505054; 160965839
• PubChem CID: 1829

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4708065
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.078563
• LogD (pH = 7.4): -4.517922
• Log P: 2.4070778
• Molar Refractivity: 63.3346 cm^3
• Polarizability: 23.706985 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.58
• LOG S: -3.3
• Solubility (Water): 1.66e-01 g/l

DETAILS

DrugBank - DB02662

Drug information: experimental