1-oxo-2-phenyl-1,2-dihydroisoquinoline-4-carboxylic acid

• ChemBase ID: 124795
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: c1(cn(c(=O)c2c1cccc2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(c2ccccc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C16H11NO3/c18-15-13-9-5-4-8-12(13)14(16(19)20)10-17(15)11-6-2-1-3-7-11/h1-10H,(H,19,20)
• InChIKey: BALOZOOEIKLLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-2-phenyl-1,2-dihydroisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 1-oxo-2-phenylisoquinoline-4-carboxylic acid
• Synonyms: 1-oxo-2-phenyl-1,2-dihydroisoquinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162219148
• PubChem CID: 1487869

CALCULATED PROPERTIES

• Acid pKa: 3.0724714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30085614
• LogD (pH = 7.4): -0.7683788
• Log P: 2.6969514
• Molar Refractivity: 74.1093 cm^3
• Polarizability: 28.06135 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true