3-benzamidobenzoic acid

• ChemBase ID: 57937
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11NO3/c16-13(10-5-2-1-3-6-10)15-12-8-4-7-11(9-12)14(17)18/h1-9H,(H,15,16)(H,17,18)
• InChIKey: WXTOAZQBWHSIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzamidobenzoic acid
• IUPAC Traditional name: 3-benzamidobenzoic acid
• Synonyms: 3-(Benzoylamino)benzoic acid

Database IDs

• MDL Number: MFCD00157843
• PubChem SID: 162062700
• PubChem CID: 256617

CALCULATED PROPERTIES

• Acid pKa: 3.9185357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1348794
• LogD (pH = 7.4): -0.48120284
• Log P: 2.7227135
• Molar Refractivity: 68.8477 cm^3
• Polarizability: 25.261894 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false