(2E)-3-(4-aminophenyl)-2-phenylprop-2-enoic acid

• ChemBase ID: 311840
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: C(=C\c1ccc(N)cc1)(/C(=O)O)\c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)/C=C(\c1ccccc1)/C(=O)O
• InChI: InChI=1S/C15H13NO2/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-10H,16H2,(H,17,18)/b14-10+
• InChIKey: JUNKSIZZYOCSGW-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-aminophenyl)-2-phenylprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-aminophenyl)-2-phenylprop-2-enoic acid
• Synonyms: (2E)-3-(4-aminophenyl)-2-phenylacrylic acid

Database IDs

• CAS Number: 52873-63-9
• MDL Number: MFCD01414440

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7169298
• LogD (pH = 7.4): 0.019450743
• Log P: 2.386069
• Molar Refractivity: 72.2124 cm^3
• Polarizability: 26.997387 Å^3
• Polar Surface Area: 63.32 Å^2