biphenylene-2-carboxamide

• ChemBase ID: 76469
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: NC(=O)c1cc2c(cc1)c1ccccc21
• Canonical SMILES: NC(=O)c1ccc2c(c1)c1c2cccc1
• InChI: InChI=1S/C13H9NO/c14-13(15)8-5-6-11-9-3-1-2-4-10(9)12(11)7-8/h1-7H,(H2,14,15)
• InChIKey: QSBZKDBKJJYXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: biphenylene-2-carboxamide
• IUPAC Traditional name: biphenylene-2-carboxamide
• Synonyms: Biphenylene-2-carboxamide

Database IDs

• MDL Number: MFCD06796311
• PubChem SID: 162041373
• PubChem CID: 21460318

CALCULATED PROPERTIES

• Acid pKa: 14.571094
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.145091
• LogD (pH = 7.4): 2.145091
• Log P: 2.145091
• Molar Refractivity: 59.3508 cm^3
• Polarizability: 24.879555 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true