2-(3-propanamidophenoxy)acetic acid

• ChemBase ID: 312208
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(Nc1cc(OCC(=O)O)ccc1)CC
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C11H13NO4/c1-2-10(13)12-8-4-3-5-9(6-8)16-7-11(14)15/h3-6H,2,7H2,1H3,(H,12,13)(H,14,15)
• InChIKey: NEKXREFKGLXJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-propanamidophenoxy)acetic acid
• IUPAC Traditional name: 3-propanamidophenoxyacetic acid
• Synonyms: [3-(propionylamino)phenoxy]acetic acid

Database IDs

• CAS Number: 890984-30-2
• MDL Number: MFCD07113973

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8728204
• LogD (pH = 7.4): -2.1755524
• Log P: 1.2318041
• Molar Refractivity: 58.0957 cm^3
• Polarizability: 21.97833 Å^3
• Polar Surface Area: 75.63 Å^2