5-[(phenylamino)methyl]furan-2-carboxylic acid

• ChemBase ID: 124238
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(oc(cc1)CNc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)CNc1ccccc1
• InChI: InChI=1S/C12H11NO3/c14-12(15)11-7-6-10(16-11)8-13-9-4-2-1-3-5-9/h1-7,13H,8H2,(H,14,15)
• InChIKey: JLEKDCSMDYIBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(phenylamino)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(phenylamino)methyl]furan-2-carboxylic acid
• Synonyms: 5-((phenylamino)methyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 162218591
• PubChem CID: 17605205

CALCULATED PROPERTIES

• Acid pKa: 2.8219316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.54404515
• LogD (pH = 7.4): -1.6499362
• Log P: 1.1964488
• Molar Refractivity: 60.389 cm^3
• Polarizability: 22.118958 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true