2-{[(2-carbamoylphenyl)carbamoyl]methyl}benzoic acid

• ChemBase ID: 225168
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: c1(c(NC(=O)Cc2c(C(=O)O)cccc2)cccc1)C(=O)N
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H14N2O4/c17-15(20)12-7-3-4-8-13(12)18-14(19)9-10-5-1-2-6-11(10)16(21)22/h1-8H,9H2,(H2,17,20)(H,18,19)(H,21,22)
• InChIKey: DLYFDYUQDZWVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-carbamoylphenyl)carbamoyl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(2-carbamoylphenyl)carbamoyl]methyl}benzoic acid

Database IDs

• PubChem SID: 164281078
• PubChem CID: 56723725

CALCULATED PROPERTIES

• Acid pKa: 3.8516016
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.55114245
• LogD (pH = 7.4): -1.0344075
• Log P: 2.203519
• Molar Refractivity: 81.9775 cm^3
• Polarizability: 29.993673 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds