4-(azepan-1-ylmethyl)benzoic acid

• ChemBase ID: 310722
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C(=O)(c1ccc(CN2CCCCCC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCCCCC1
• InChI: InChI=1S/C14H19NO2/c16-14(17)13-7-5-12(6-8-13)11-15-9-3-1-2-4-10-15/h5-8H,1-4,9-11H2,(H,16,17)
• InChIKey: UZLNNJSOWBCWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 4-(azepan-1-ylmethyl)benzoic acid
• Synonyms: 4-(1-azepanylmethyl)benzoic acid

Database IDs

• CAS Number: 414884-12-1
• MDL Number: MFCD00810945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13224366
• LogD (pH = 7.4): 0.13514185
• Log P: 0.13599572
• Molar Refractivity: 68.5999 cm^3
• Polarizability: 26.334248 Å^3
• Polar Surface Area: 40.54 Å^2