3-(azepan-1-ylmethyl)benzoic acid

• ChemBase ID: 312185
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C(=O)(c1cc(CN2CCCCCC2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCCCCC1
• InChI: InChI=1S/C14H19NO2/c16-14(17)13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2,(H,16,17)
• InChIKey: QBXMVVPNPBTXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-1-ylmethyl)benzoic acid
• IUPAC Traditional name: 3-(azepan-1-ylmethyl)benzoic acid
• Synonyms: 3-(1-azepanylmethyl)benzoic acid

Database IDs

• CAS Number: 915922-86-0
• MDL Number: MFCD08691843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13378106
• LogD (pH = 7.4): 0.13372773
• Log P: 0.13602597
• Molar Refractivity: 68.5999 cm^3
• Polarizability: 26.3343 Å^3
• Polar Surface Area: 40.54 Å^2