6-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)hexanoic acid

• ChemBase ID: 124983
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C14H17NO3/c16-13(17)8-2-1-5-9-15-10-11-6-3-4-7-12(11)14(15)18/h3-4,6-7H,1-2,5,8-10H2,(H,16,17)
• InChIKey: UJAIRQUZRMHYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)hexanoic acid
• IUPAC Traditional name: 6-(1-oxo-3H-isoindol-2-yl)hexanoic acid
• Synonyms: 6-(1-oxoisoindolin-2-yl)hexanoic acid

Database IDs

• PubChem SID: 162219336
• PubChem CID: 18870952

CALCULATED PROPERTIES

• Acid pKa: 4.0735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47619608
• LogD (pH = 7.4): -1.2001525
• Log P: 1.9152601
• Molar Refractivity: 68.2254 cm^3
• Polarizability: 25.84469 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true