2-(2-{2-[2-(2-bromoacetamido)ethoxy]ethoxy}ethoxy)acetic acid

• ChemBase ID: 92099
• Molecular Formular: C10H18BrNO6
• Molecular Mass: 328.15702
• Monoisotopic Mass: 327.0317493
• SMILES: BrCC(=O)NCCOCCOCCOCC(=O)O
• Canonical SMILES: BrCC(=O)NCCOCCOCCOCC(=O)O
• InChI: InChI=1S/C10H18BrNO6/c11-7-9(13)12-1-2-16-3-4-17-5-6-18-8-10(14)15/h1-8H2,(H,12,13)(H,14,15)
• InChIKey: YTQSICXMSXKITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(2-bromoacetamido)ethoxy]ethoxy}ethoxy)acetic acid
• IUPAC Traditional name: (2-{2-[2-(2-bromoacetamido)ethoxy]ethoxy}ethoxy)acetic acid
• Synonyms: 14-Bromo-13-oxo-3,6,9-trioxa-12-azatetradecan-1-oic acid

Database IDs

• MDL Number: MFCD09787517
• PubChem SID: 162078797
• PubChem CID: 133086

CALCULATED PROPERTIES

• Acid pKa: 3.618135
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6245768
• LogD (pH = 7.4): -4.083342
• Log P: -0.7467164
• Molar Refractivity: 66.3144 cm^3
• Polarizability: 26.106142 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true