2-[(2-methoxy-2-oxoethyl)amino]benzoic acid

• ChemBase ID: 119228
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(C(=O)O)c(NCC(=O)OC)cccc1
• Canonical SMILES: COC(=O)CNc1ccccc1C(=O)O
• InChI: InChI=1S/C10H11NO4/c1-15-9(12)6-11-8-5-3-2-4-7(8)10(13)14/h2-5,11H,6H2,1H3,(H,13,14)
• InChIKey: AKCIMWNRRUVYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxy-2-oxoethyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(2-methoxy-2-oxoethyl)amino]benzoic acid
• Synonyms: 2-((2-methoxy-2-oxoethyl)amino)benzoic acid

Database IDs

• PubChem SID: 162107428
• PubChem CID: 818219

CALCULATED PROPERTIES

• Acid pKa: 4.594043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42167008
• LogD (pH = 7.4): -1.353958
• Log P: 1.3774842
• Molar Refractivity: 54.3617 cm^3
• Polarizability: 20.156797 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true