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

• ChemBase ID: 188697
• Molecular Formular: C16H15NO5
• Molecular Mass: 301.294
• Monoisotopic Mass: 301.09502259
• SMILES: c1(c(NC(=O)Cc2c(OC)cccc2)ccc(c1)O)C(=O)O
• Canonical SMILES: COc1ccccc1CC(=O)Nc1ccc(cc1C(=O)O)O
• InChI: InChI=1S/C16H15NO5/c1-22-14-5-3-2-4-10(14)8-15(19)17-13-7-6-11(18)9-12(13)16(20)21/h2-7,9,18H,8H2,1H3,(H,17,19)(H,20,21)
• InChIKey: CIRIMBQWOBRWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244607
• PubChem CID: 883572

CALCULATED PROPERTIES

• Acid pKa: 3.3137038
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7217589
• LogD (pH = 7.4): -0.53486127
• Log P: 2.8916423
• Molar Refractivity: 81.3432 cm^3
• Polarizability: 30.288067 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