5-{[(3-methoxyphenyl)amino]methyl}furan-2-carboxylic acid

• ChemBase ID: 124941
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(oc(cc1)CNc1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-17-10-4-2-3-9(7-10)14-8-11-5-6-12(18-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
• InChIKey: OFHGQNXDXZHDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3-methoxyphenyl)amino]methyl}furan-2-carboxylic acid
• IUPAC Traditional name: 5-{[(3-methoxyphenyl)amino]methyl}furan-2-carboxylic acid
• Synonyms: 5-(((3-methoxyphenyl)amino)methyl)furan-2-carboxylic acid

Database IDs

• PubChem SID: 162219294
• PubChem CID: 17605232

CALCULATED PROPERTIES

• Acid pKa: 3.2556589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7048975
• LogD (pH = 7.4): -1.8082961
• Log P: 1.2315899
• Molar Refractivity: 66.8522 cm^3
• Polarizability: 24.660843 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true