2-[(3-carboxypropyl)amino]benzoic acid

• ChemBase ID: 180738
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(C(=O)O)c(NCCCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CCCNc1ccccc1C(=O)O
• InChI: InChI=1S/C11H13NO4/c13-10(14)6-3-7-12-9-5-2-1-4-8(9)11(15)16/h1-2,4-5,12H,3,6-7H2,(H,13,14)(H,15,16)
• InChIKey: MSAWNXGCKNRHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-carboxypropyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(3-carboxypropyl)amino]benzoic acid

Database IDs

• PubChem SID: 164236648
• PubChem CID: 1747573

CALCULATED PROPERTIES

• Acid pKa: 2.1312537
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4801889
• LogD (pH = 7.4): -3.6363208
• Log P: 1.2851459
• Molar Refractivity: 59.047 cm^3
• Polarizability: 21.742693 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds