4-(cyclohex-3-ene-1-amido)benzoic acid

• ChemBase ID: 307830
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)C1CC=CCC1
• Canonical SMILES: O=C(C1CCC=CC1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H15NO3/c16-13(10-4-2-1-3-5-10)15-12-8-6-11(7-9-12)14(17)18/h1-2,6-10H,3-5H2,(H,15,16)(H,17,18)
• InChIKey: CGYYJHMINXBBNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohex-3-ene-1-amido)benzoic acid
• IUPAC Traditional name: 4-(cyclohex-3-ene-1-amido)benzoic acid
• Synonyms: 4-[(cyclohex-3-en-1-ylcarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 54056-83-6
• MDL Number: MFCD00436221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2634791
• LogD (pH = 7.4): -0.44017017
• Log P: 2.6201196
• Molar Refractivity: 70.496 cm^3
• Polarizability: 25.776876 Å^3
• Polar Surface Area: 66.4 Å^2