6-[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetamido]hexanoate

• ChemBase ID: 5897
• Molecular Formular: C14H16IN2O6-
• Molecular Mass: 435.19111
• Monoisotopic Mass: 435.00530924
• SMILES: c1(cc([N+](=O)[O-])c(O)c(I)c1)CC(=O)NCCCCCC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCCCCNC(=O)Cc1cc(I)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)/p-1
• InChIKey: LKGGMBQFWIIXJM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetamido]hexanoate
• IUPAC Traditional name: 6-[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetamido]hexanoate
• Synonyms: 4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION

Database IDs

• PubChem SID: 99444744; 160969323
• PubChem CID: 46937138

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4157596
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0372561
• LogD (pH = 7.4): -2.065844
• Log P: 2.4858854
• Molar Refractivity: 102.3307 cm^3
• Polarizability: 34.639336 Å^3
• Polar Surface Area: 135.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.68
• LOG S: -4.06
• Solubility (Water): 3.95e-02 g/l

DETAILS

DrugBank - DB08273

Drug information: experimental