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

• ChemBase ID: 121161
• Molecular Formular: C15H10N2O3
• Molecular Mass: 266.2515
• Monoisotopic Mass: 266.06914219
• SMILES: n1(c(=O)c2c(c(c1)C(=O)O)cccc2)c1ncccc1
• Canonical SMILES: OC(=O)c1cn(c2ccccn2)c(=O)c2c1cccc2
• InChI: InChI=1S/C15H10N2O3/c18-14-11-6-2-1-5-10(11)12(15(19)20)9-17(14)13-7-3-4-8-16-13/h1-9H,(H,19,20)
• InChIKey: RTCWFJGFEMREAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215514
• PubChem CID: 60176510

CALCULATED PROPERTIES

• Acid pKa: 2.973332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6104956
• LogD (pH = 7.4): -1.4240059
• Log P: 1.5726622
• Molar Refractivity: 72.2659 cm^3
• Polarizability: 27.18113 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true