2-{[(E)-(furan-2-ylmethylidene)amino]oxy}acetic acid

• ChemBase ID: 121468
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1(occc1)/C=N/OCC(=O)O
• Canonical SMILES: OC(=O)CO/N=C/c1ccco1
• InChI: InChI=1S/C7H7NO4/c9-7(10)5-12-8-4-6-2-1-3-11-6/h1-4H,5H2,(H,9,10)/b8-4+
• InChIKey: ZZSFTUGAAUCSKJ-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(E)-(furan-2-ylmethylidene)amino]oxy}acetic acid
• IUPAC Traditional name: {[(E)-(furan-2-ylmethylidene)amino]oxy}acetic acid
• Synonyms: (E)-2-(((furan-2-ylmethylene)amino)oxy)acetic acid

Database IDs

• PubChem SID: 162215821
• PubChem CID: 6891192

CALCULATED PROPERTIES

• Acid pKa: 3.3811643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4947077
• LogD (pH = 7.4): -2.7963216
• Log P: 0.6114186
• Molar Refractivity: 39.4215 cm^3
• Polarizability: 14.80977 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true