4-[3-(4-aminophenyl)-3-oxopropanamido]benzoic acid

• ChemBase ID: 34281
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: c1(ccc(cc1)C(=O)CC(=O)Nc1ccc(cc1)C(=O)O)N
• Canonical SMILES: O=C(CC(=O)c1ccc(cc1)N)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H14N2O4/c17-12-5-1-10(2-6-12)14(19)9-15(20)18-13-7-3-11(4-8-13)16(21)22/h1-8H,9,17H2,(H,18,20)(H,21,22)
• InChIKey: LSUQUWMAMKUYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-aminophenyl)-3-oxopropanamido]benzoic acid
• IUPAC Traditional name: 4-[3-(4-aminophenyl)-3-oxopropanamido]benzoic acid
• Synonyms: 4-{[3-(4-Aminophenyl)-3-oxopropanoyl]-amino}benzoic acid

Database IDs

• MDL Number: MFCD06631402
• PubChem SID: 160997588
• PubChem CID: 2238262

CALCULATED PROPERTIES

• Acid pKa: 4.177347
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3287455
• LogD (pH = 7.4): -1.3741617
• Log P: 1.453187
• Molar Refractivity: 83.0388 cm^3
• Polarizability: 30.189575 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false