(2E)-3-{[2-(furan-2-yl)ethyl]carbamoyl}prop-2-enoic acid

• ChemBase ID: 121991
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(/C=C/C(=O)O)NCCc1occc1
• Canonical SMILES: O=C(/C=C/C(=O)O)NCCc1ccco1
• InChI: InChI=1S/C10H11NO4/c12-9(3-4-10(13)14)11-6-5-8-2-1-7-15-8/h1-4,7H,5-6H2,(H,11,12)(H,13,14)/b4-3+
• InChIKey: QBZIIGFKIWFTSI-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{[2-(furan-2-yl)ethyl]carbamoyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{[2-(furan-2-yl)ethyl]carbamoyl}prop-2-enoic acid
• Synonyms: (E)-4-((2-(furan-2-yl)ethyl)amino)-4-oxobut-2-enoic acid

Database IDs

• PubChem SID: 162216344
• PubChem CID: 7061883

CALCULATED PROPERTIES

• Acid pKa: 3.053001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2011943
• LogD (pH = 7.4): -3.2485402
• Log P: 0.22049862
• Molar Refractivity: 53.1948 cm^3
• Polarizability: 19.815153 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true