2-{[(4-carbamoylphenyl)carbamoyl]methyl}benzoic acid

• ChemBase ID: 225965
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: C(=O)(Cc1c(C(=O)O)cccc1)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C16H14N2O4/c17-15(20)10-5-7-12(8-6-10)18-14(19)9-11-3-1-2-4-13(11)16(21)22/h1-8H,9H2,(H2,17,20)(H,18,19)(H,21,22)
• InChIKey: ZTANTQKLPBPZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-carbamoylphenyl)carbamoyl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(4-carbamoylphenyl)carbamoyl]methyl}benzoic acid

Database IDs

• PubChem SID: 164281875
• PubChem CID: 71691960

CALCULATED PROPERTIES

• Acid pKa: 3.8516037
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.09885755
• LogD (pH = 7.4): -1.6844046
• Log P: 1.5535192
• Molar Refractivity: 81.9775 cm^3
• Polarizability: 29.99184 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