1-benzamidocyclohexane-1-carboxylic acid

• ChemBase ID: 58305
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N(C(=O)c1ccccc1)C1(C(=O)O)CCCCC1
• Canonical SMILES: O=C(c1ccccc1)NC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C14H17NO3/c16-12(11-7-3-1-4-8-11)15-14(13(17)18)9-5-2-6-10-14/h1,3-4,7-8H,2,5-6,9-10H2,(H,15,16)(H,17,18)
• InChIKey: ZLBPKXQOOLZRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzamidocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-benzamidocyclohexane-1-carboxylic acid
• Synonyms: 1-(Benzoylamino)cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09948126
• PubChem SID: 162063068
• PubChem CID: 22238039

CALCULATED PROPERTIES

• Acid pKa: 3.803916
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.854516
• LogD (pH = 7.4): -0.7076324
• Log P: 2.5529633
• Molar Refractivity: 67.1717 cm^3
• Polarizability: 25.849312 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false