3-(azepan-1-yl)butanoic acid

• ChemBase ID: 308009
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C(C(=O)O)C(N1CCCCCC1)C
• Canonical SMILES: CC(N1CCCCCC1)CC(=O)O
• InChI: InChI=1S/C10H19NO2/c1-9(8-10(12)13)11-6-4-2-3-5-7-11/h9H,2-8H2,1H3,(H,12,13)
• InChIKey: KDBUNGNZEYBRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-yl)butanoic acid
• IUPAC Traditional name: 3-(azepan-1-yl)butanoic acid
• Synonyms: 3-(1-azepanyl)butanoic acid

Database IDs

• CAS Number: 856627-47-9
• MDL Number: MFCD09971237

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.126044
• LogD (pH = 7.4): -1.1142889
• Log P: -1.1143997
• Molar Refractivity: 51.9339 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 40.54 Å^2