2-[(2-benzoyl-4-bromophenyl)amino]acetic acid

• ChemBase ID: 120591
• Molecular Formular: C15H12BrNO3
• Molecular Mass: 334.16468
• Monoisotopic Mass: 333.00005525
• SMILES: c1(C(=O)c2ccccc2)c(NCC(=O)O)ccc(c1)Br
• Canonical SMILES: OC(=O)CNc1ccc(cc1C(=O)c1ccccc1)Br
• InChI: InChI=1S/C15H12BrNO3/c16-11-6-7-13(17-9-14(18)19)12(8-11)15(20)10-4-2-1-3-5-10/h1-8,17H,9H2,(H,18,19)
• InChIKey: BPKWLSBWDQONQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-benzoyl-4-bromophenyl)amino]acetic acid
• IUPAC Traditional name: [(2-benzoyl-4-bromophenyl)amino]acetic acid
• Synonyms: 2-((2-benzoyl-4-bromophenyl)amino)acetic acid

Database IDs

• PubChem SID: 162214944
• PubChem CID: 625695

CALCULATED PROPERTIES

• Acid pKa: 3.0612195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3920882
• LogD (pH = 7.4): 0.33521175
• Log P: 3.8021128
• Molar Refractivity: 80.5347 cm^3
• Polarizability: 30.116898 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true