4-(phenylformamido)hexanoic acid

• ChemBase ID: 192712
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: C(=O)(NC(CCC(=O)O)CC)c1ccccc1
• Canonical SMILES: CCC(NC(=O)c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C13H17NO3/c1-2-11(8-9-12(15)16)14-13(17)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,17)(H,15,16)
• InChIKey: NEXUYXKGGLOADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylformamido)hexanoic acid
• IUPAC Traditional name: 4-(phenylformamido)hexanoic acid

Database IDs

• PubChem SID: 164248622
• PubChem CID: 3830542

CALCULATED PROPERTIES

• Acid pKa: 4.323316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7875436
• LogD (pH = 7.4): -0.9555942
• Log P: 1.9903169
• Molar Refractivity: 64.5149 cm^3
• Polarizability: 24.73392 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds