4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

• ChemBase ID: 5142
• Molecular Formular: C12H11N3O5
• Molecular Mass: 277.23284
• Monoisotopic Mass: 277.06987047
• SMILES: c1cc(cc(c1)c1nc(CCCC(=O)O)on1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCCc1onc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)
• InChIKey: LQQYZJRCWBRIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• IUPAC Traditional name: 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• Synonyms: 4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID

Database IDs

• PubChem SID: 99443969; 160968572
• PubChem CID: 2797541

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.05528
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0739113
• LogD (pH = 7.4): -0.6189171
• Log P: 2.5308652
• Molar Refractivity: 79.3449 cm^3
• Polarizability: 25.602612 Å^3
• Polar Surface Area: 122.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.93
• LOG S: -3.14
• Solubility (Water): 1.99e-01 g/l

DETAILS

DrugBank - DB07498

Drug information: experimental