3-(5-{[(2-hydroxyethyl)amino]methyl}furan-2-yl)benzoic acid

• ChemBase ID: 221683
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(oc(cc1)CNCCO)c1cc(C(=O)O)ccc1
• Canonical SMILES: OCCNCc1ccc(o1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H15NO4/c16-7-6-15-9-12-4-5-13(19-12)10-2-1-3-11(8-10)14(17)18/h1-5,8,15-16H,6-7,9H2,(H,17,18)
• InChIKey: VNWPHPNUOVFFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(2-hydroxyethyl)amino]methyl}furan-2-yl)benzoic acid
• IUPAC Traditional name: 3-(5-{[(2-hydroxyethyl)amino]methyl}furan-2-yl)benzoic acid

Database IDs

• PubChem SID: 164277593
• PubChem CID: 17212788

CALCULATED PROPERTIES

• Acid pKa: 3.943351
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3477211
• LogD (pH = 7.4): -1.4017581
• Log P: -1.3429126
• Molar Refractivity: 70.2591 cm^3
• Polarizability: 28.133667 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds