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

• ChemBase ID: 124940
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(oc(cc1)CNc1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H10ClNO3/c13-8-2-1-3-9(6-8)14-7-10-4-5-11(17-10)12(15)16/h1-6,14H,7H2,(H,15,16)
• InChIKey: JINPVHARHAPVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219293
• PubChem CID: 17605222

CALCULATED PROPERTIES

• Acid pKa: 3.2374942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.056544952
• LogD (pH = 7.4): -1.0466391
• Log P: 2.0145667
• Molar Refractivity: 65.1938 cm^3
• Polarizability: 24.036669 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true