4-(4-aminophenoxy)benzoic acid

• ChemBase ID: 120633
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: C(=O)(c1ccc(Oc2ccc(N)cc2)cc1)O
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H11NO3/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8H,14H2,(H,15,16)
• InChIKey: DVFCGSZRLJQHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminophenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-aminophenoxy)benzoic acid
• Synonyms: 4-(4-aminophenoxy)benzoic acid

Database IDs

• PubChem SID: 162214986
• PubChem CID: 723031

CALCULATED PROPERTIES

• Acid pKa: 4.5566106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0669686
• LogD (pH = 7.4): -0.65319663
• Log P: 1.7243526
• Molar Refractivity: 64.2554 cm^3
• Polarizability: 24.119583 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true