2-(azepane-1-carbonyl)benzoic acid

• ChemBase ID: 21825
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C(=O)(c1c(C(=O)O)cccc1)N1CCCCCC1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)N1CCCCCC1
• InChI: InChI=1S/C14H17NO3/c16-13(15-9-5-1-2-6-10-15)11-7-3-4-8-12(11)14(17)18/h3-4,7-8H,1-2,5-6,9-10H2,(H,17,18)
• InChIKey: DYQGKIXLYNNGCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepane-1-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(azepane-1-carbonyl)benzoic acid
• Synonyms: 2-(1-Azepanylcarbonyl)benzoic acid

Database IDs

• MDL Number: MFCD00586467
• PubChem SID: 160985132
• PubChem CID: 15942939

CALCULATED PROPERTIES

• Acid pKa: 3.6567469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38298902
• LogD (pH = 7.4): -1.098699
• Log P: 2.2237558
• Molar Refractivity: 68.929 cm^3
• Polarizability: 25.823017 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false