3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

• ChemBase ID: 4792
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: c1c(c2sc(CCC(=O)O)cc2)cccc1[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCc1ccc(s1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
• InChIKey: IHKCOKRMJRDWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
• Synonyms: 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

Database IDs

• PubChem SID: 99443610; 160968224
• PubChem CID: 25210476

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.407539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4277284
• LogD (pH = 7.4): 0.6701805
• Log P: 3.5523598
• Molar Refractivity: 71.2555 cm^3
• Polarizability: 27.850199 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.67
• LOG S: -4.76
• Solubility (Water): 4.83e-03 g/l

DETAILS

DrugBank - DB07139

Drug information: experimental