3-oxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 121737
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: N1(C(=O)c2c(C1)cccc2C(=O)O)Cc1cnccc1
• Canonical SMILES: OC(=O)c1cccc2c1C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C15H12N2O3/c18-14-13-11(4-1-5-12(13)15(19)20)9-17(14)8-10-3-2-6-16-7-10/h1-7H,8-9H2,(H,19,20)
• InChIKey: XZEOKUWTYLNHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylic acid
• Synonyms: 3-oxo-2-(pyridin-3-ylmethyl)isoindoline-4-carboxylic acid

Database IDs

• PubChem SID: 162216090
• PubChem CID: 4914670

CALCULATED PROPERTIES

• Acid pKa: 3.5867686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48307523
• LogD (pH = 7.4): -2.0238907
• Log P: 0.1967787
• Molar Refractivity: 73.1963 cm^3
• Polarizability: 27.152996 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true