2-[2-(furan-2-yl)-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 121065
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: n1(c(nc2c1cccc2)c1occc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(nc2c1cccc2)c1ccco1
• InChI: InChI=1S/C13H10N2O3/c16-12(17)8-15-10-5-2-1-4-9(10)14-13(15)11-6-3-7-18-11/h1-7H,8H2,(H,16,17)
• InChIKey: YGKVEBIWOASSTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(furan-2-yl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(furan-2-yl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: 2-(2-(furan-2-yl)-1H-benzo[d]imidazol-1-yl)acetic acid

Database IDs

• PubChem SID: 162215418
• PubChem CID: 43349120

CALCULATED PROPERTIES

• Acid pKa: 4.5747437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9910526
• LogD (pH = 7.4): -0.76883125
• Log P: 1.7459235
• Molar Refractivity: 73.4423 cm^3
• Polarizability: 25.979063 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true