1-[(3-chlorophenyl)amino]cyclohexane-1-carboxylic acid

• ChemBase ID: 120823
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C1(C(=O)O)(Nc2cc(Cl)ccc2)CCCCC1
• Canonical SMILES: Clc1cccc(c1)NC1(CCCCC1)C(=O)O
• InChI: InChI=1S/C13H16ClNO2/c14-10-5-4-6-11(9-10)15-13(12(16)17)7-2-1-3-8-13/h4-6,9,15H,1-3,7-8H2,(H,16,17)
• InChIKey: NCPLLVAWHKQYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chlorophenyl)amino]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-[(3-chlorophenyl)amino]cyclohexane-1-carboxylic acid
• Synonyms: 1-((3-chlorophenyl)amino)cyclohexanecarboxylic acid

Database IDs

• PubChem SID: 162215176
• PubChem CID: 2757753

CALCULATED PROPERTIES

• Acid pKa: 2.6447756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0790367
• LogD (pH = 7.4): 0.47723013
• Log P: 2.9144454
• Molar Refractivity: 68.1952 cm^3
• Polarizability: 26.026577 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true