5-hydroxy-2-(3-phenylprop-2-enamido)benzoic acid

• ChemBase ID: 239435
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: c1(c(NC(=O)/C=C/c2ccccc2)ccc(c1)O)C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1C(=O)O)O)/C=C/c1ccccc1
• InChI: InChI=1S/C16H13NO4/c18-12-7-8-14(13(10-12)16(20)21)17-15(19)9-6-11-4-2-1-3-5-11/h1-10,18H,(H,17,19)(H,20,21)
• InChIKey: IZJSRKHJGZCTKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(3-phenylprop-2-enamido)benzoic acid
• IUPAC Traditional name: 5-hydroxy-2-(3-phenylprop-2-enamido)benzoic acid
• Synonyms: 5-hydroxy-2-(3-phenylprop-2-enamido)benzoic acid

Database IDs

• MDL Number: MFCD02292916
• PubChem SID: 164295345
• PubChem CID: 10265830

CALCULATED PROPERTIES

• Acid pKa: 3.3071194
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3982615
• LogD (pH = 7.4): 0.1464093
• Log P: 3.5744057
• Molar Refractivity: 80.5743 cm^3
• Polarizability: 29.411945 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.798

Product Information

• Purity: 95%