5-hydroxy-2-[2-(4-methoxyphenyl)acetamido]benzoic acid

• ChemBase ID: 188686
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: c1(c(NC(=O)Cc2ccc(cc2)OC)ccc(c1)O)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1C(=O)O)O
• InChI: InChI=1S/C16H15NO5/c1-22-12-5-2-10(3-6-12)8-15(19)17-14-7-4-11(18)9-13(14)16(20)21/h2-7,9,18H,8H2,1H3,(H,17,19)(H,20,21)
• InChIKey: OFSJLEJAHSQUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-[2-(4-methoxyphenyl)acetamido]benzoic acid
• IUPAC Traditional name: 5-hydroxy-2-[2-(4-methoxyphenyl)acetamido]benzoic acid

Database IDs

• PubChem SID: 164244596
• PubChem CID: 578470

CALCULATED PROPERTIES

• Acid pKa: 3.313713
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7217677
• LogD (pH = 7.4): -0.5348587
• Log P: 2.8916423
• Molar Refractivity: 81.3432 cm^3
• Polarizability: 30.287874 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds