7-oxoazepane-2-carboxylic acid

• ChemBase ID: 276365
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1C(=O)CCCCC1C(=O)O
• Canonical SMILES: O=C1CCCCC(N1)C(=O)O
• InChI: InChI=1S/C7H11NO3/c9-6-4-2-1-3-5(8-6)7(10)11/h5H,1-4H2,(H,8,9)(H,10,11)
• InChIKey: PKCIDMQPMJHMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxoazepane-2-carboxylic acid
• IUPAC Traditional name: 7-oxoazepane-2-carboxylic acid
• Synonyms: 7-oxoazepane-2-carboxylic acid

Database IDs

• MDL Number: MFCD19382163
• PubChem SID: 164332275
• PubChem CID: 22598394

CALCULATED PROPERTIES

• Acid pKa: 3.8968058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6093115
• LogD (pH = 7.4): -3.2157695
• Log P: -5.3237233E-4
• Molar Refractivity: 37.2898 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.029

Product Information

• Purity: 95%