3-oxo-2-phenyl-2,3-dihydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 121496
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: C1(=O)N(Cc2c1c(C(=O)O)ccc2)c1ccccc1
• Canonical SMILES: OC(=O)c1cccc2c1C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C15H11NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h1-8H,9H2,(H,18,19)
• InChIKey: MGTJLBBOVQWHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2-phenyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 3-oxo-2-phenyl-1H-isoindole-4-carboxylic acid
• Synonyms: 3-oxo-2-phenylisoindoline-4-carboxylic acid

Database IDs

• PubChem SID: 162215849
• PubChem CID: 784235

CALCULATED PROPERTIES

• Acid pKa: 2.8595533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2506944
• LogD (pH = 7.4): -1.1510673
• Log P: 2.338007
• Molar Refractivity: 70.5182 cm^3
• Polarizability: 26.37371 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true