5-(2-chloro-2-phenylacetamido)-2-hydroxybenzoic acid

• ChemBase ID: 72423
• Molecular Formular: C15H12ClNO4
• Molecular Mass: 305.71308
• Monoisotopic Mass: 305.04548555
• SMILES: c1(C(=O)O)c(ccc(NC(=O)C(c2ccccc2)Cl)c1)O
• Canonical SMILES: O=C(C(c1ccccc1)Cl)Nc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C15H12ClNO4/c16-13(9-4-2-1-3-5-9)14(19)17-10-6-7-12(18)11(8-10)15(20)21/h1-8,13,18H,(H,17,19)(H,20,21)
• InChIKey: AZRLVZKACVVADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-2-phenylacetamido)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(2-chloro-2-phenylacetamido)-2-hydroxybenzoic acid
• Synonyms: 5-{[Chloro(phenyl)acetyl]amino}-2-hydroxybenzoic acid

Database IDs

• PubChem SID: 162104184
• PubChem CID: 71300000

CALCULATED PROPERTIES

• Acid pKa: 2.6147943
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.89176744
• LogD (pH = 7.4): 0.18272889
• Log P: 3.688747
• Molar Refractivity: 79.2692 cm^3
• Polarizability: 29.618235 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT