2-(azepan-1-yl)propanoic acid

• ChemBase ID: 307571
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(C(C(=O)O)C)CCCCCC1
• Canonical SMILES: CC(C(=O)O)N1CCCCCC1
• InChI: InChI=1S/C9H17NO2/c1-8(9(11)12)10-6-4-2-3-5-7-10/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: PVFHNKAOCOVFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)propanoic acid
• IUPAC Traditional name: 2-(azepan-1-yl)propanoic acid
• Synonyms: 2-(1-azepanyl)propanoic acid

Database IDs

• CAS Number: 302914-01-8
• MDL Number: MFCD02674832

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1989626
• LogD (pH = 7.4): -1.1989765
• Log P: -1.1988876
• Molar Refractivity: 47.3096 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2