2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 15160
• Molecular Formular: C11H9N5O3
• Molecular Mass: 259.22086
• Monoisotopic Mass: 259.07053917
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)c1c(non1)N
• Canonical SMILES: OC(=O)Cn1c(nc2c1cccc2)c1nonc1N
• InChI: InChI=1S/C11H9N5O3/c12-10-9(14-19-15-10)11-13-6-3-1-2-4-7(6)16(11)5-8(17)18/h1-4H,5H2,(H2,12,15)(H,17,18)
• InChIKey: VFLJHDYRDURZEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(4-amino-1,2,5-oxadiazol-3-yl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: [2-(4-Amino-furazan-3-yl)-benzoimidazol-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD01066337
• PubChem SID: 160978467
• PubChem CID: 795072

CALCULATED PROPERTIES

• Acid pKa: 4.3066792
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5313308
• LogD (pH = 7.4): -2.2604039
• Log P: 0.47640708
• Molar Refractivity: 76.0639 cm^3
• Polarizability: 25.421717 Å^3
• Polar Surface Area: 120.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false