2-hydroxy-5-[(E)-2-(4-methylphenyl)diazen-1-yl]cyclohepta-2,4,6-trien-1-one

• ChemBase ID: 188590
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c1(c(=O)ccc(/N=N/c2ccc(cc2)C)cc1)O
• Canonical SMILES: Cc1ccc(cc1)/N=N/c1ccc(=O)c(cc1)O
• InChI: InChI=1S/C14H12N2O2/c1-10-2-4-11(5-3-10)15-16-12-6-8-13(17)14(18)9-7-12/h2-9H,1H3,(H,17,18)/b16-15+
• InChIKey: XXYWHJBFCHGAQK-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-[(E)-2-(4-methylphenyl)diazen-1-yl]cyclohepta-2,4,6-trien-1-one
• IUPAC Traditional name: 2-hydroxy-5-[(E)-2-(4-methylphenyl)diazen-1-yl]cyclohepta-2,4,6-trien-1-one

Database IDs

• PubChem SID: 164244500
• PubChem CID: 5357736

CALCULATED PROPERTIES

• Acid pKa: 10.441275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.438766
• LogD (pH = 7.4): 3.4765701
• Log P: 3.4774745
• Molar Refractivity: 75.3764 cm^3
• Polarizability: 25.888577 Å^3
• Polar Surface Area: 62.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds