4-{2-[(4-carboxyphenyl)carbamoyl]acetamido}benzoic acid

• ChemBase ID: 179776
• Molecular Formular: C17H14N2O6
• Molecular Mass: 342.30286
• Monoisotopic Mass: 342.08518618
• SMILES: C(=O)(CC(=O)Nc1ccc(C(=O)O)cc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H14N2O6/c20-14(18-12-5-1-10(2-6-12)16(22)23)9-15(21)19-13-7-3-11(4-8-13)17(24)25/h1-8H,9H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)
• InChIKey: NPCIOPZZQQSOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-carboxyphenyl)carbamoyl]acetamido}benzoic acid
• IUPAC Traditional name: 4-{2-[(4-carboxyphenyl)carbamoyl]acetamido}benzoic acid
• Synonyms: Malaben

Database IDs

• CAS Number: 19288-87-0
• PubChem SID: 164235686
• PubChem CID: 385920

CALCULATED PROPERTIES

• Polarizability: 32.60973 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.858317
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.861813
• LogD (pH = 7.4): -4.26875
• Log P: 1.8526523
• Molar Refractivity: 90.0548 cm^3

PROPERTIES

Product Information

• Application(s): Cardiant