4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

• ChemBase ID: 123835
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1(=O)N(Cc2c1cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C12H13NO3/c14-11(15)6-3-7-13-8-9-4-1-2-5-10(9)12(13)16/h1-2,4-5H,3,6-8H2,(H,14,15)
• InChIKey: VZHAWKBRFXIGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(1-oxo-3H-isoindol-2-yl)butanoic acid
• Synonyms: 4-(1-oxoisoindolin-2-yl)butanoic acid

Database IDs

• PubChem SID: 162218188
• PubChem CID: 13524612

CALCULATED PROPERTIES

• Acid pKa: 4.1126432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3755675
• LogD (pH = 7.4): -2.064831
• Log P: 1.0261228
• Molar Refractivity: 59.0234 cm^3
• Polarizability: 22.176916 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true