1-oxo-2-(pyridin-4-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid

• ChemBase ID: 121330
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: c1(cn(c(=O)c2c1cccc2)Cc1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(Cc2ccncc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H12N2O3/c19-15-13-4-2-1-3-12(13)14(16(20)21)10-18(15)9-11-5-7-17-8-6-11/h1-8,10H,9H2,(H,20,21)
• InChIKey: FNFIGSVGIPMVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-2-(pyridin-4-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxylic acid
• Synonyms: 1-oxo-2-(pyridin-4-ylmethyl)-1,2-dihydroisoquinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162215683
• PubChem CID: 71308108

CALCULATED PROPERTIES

• Acid pKa: 3.0192475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20101544
• LogD (pH = 7.4): -1.6841081
• Log P: 0.37652513
• Molar Refractivity: 76.7874 cm^3
• Polarizability: 28.834782 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true