2-(3-carboxypropanamido)benzoic acid

• ChemBase ID: 215906
• Molecular Formular: C11H11NO5
• Molecular Mass: 237.20874
• Monoisotopic Mass: 237.06372246
• SMILES: c1(c(NC(=O)CCC(=O)O)cccc1)C(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C11H11NO5/c13-9(5-6-10(14)15)12-8-4-2-1-3-7(8)11(16)17/h1-4H,5-6H2,(H,12,13)(H,14,15)(H,16,17)
• InChIKey: OGPDRYVIHAFSNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carboxypropanamido)benzoic acid
• IUPAC Traditional name: 2-(3-carboxypropanamido)benzoic acid

Database IDs

• PubChem SID: 164271816
• PubChem CID: 287263

CALCULATED PROPERTIES

• Acid pKa: 3.3082511
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0664678
• LogD (pH = 7.4): -5.078987
• Log P: 1.3434018
• Molar Refractivity: 59.0705 cm^3
• Polarizability: 21.871874 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds