3-cyclopentaneamidobenzoic acid

• ChemBase ID: 28241
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H15NO3/c15-12(9-4-1-2-5-9)14-11-7-3-6-10(8-11)13(16)17/h3,6-9H,1-2,4-5H2,(H,14,15)(H,16,17)
• InChIKey: ANRXMHUNVMNJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentaneamidobenzoic acid
• IUPAC Traditional name: 3-cyclopentaneamidobenzoic acid
• Synonyms: 3-[(Cyclopentylcarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 915921-84-5
• MDL Number: MFCD08443537
• PubChem SID: 160991548
• PubChem CID: 16770237

CALCULATED PROPERTIES

• Acid pKa: 3.9195995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.95066315
• LogD (pH = 7.4): -0.6658825
• Log P: 2.5374727
• Molar Refractivity: 64.7784 cm^3
• Polarizability: 24.186178 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