2-[(2-methoxyphenyl)amino]cyclohepta-2,4,6-trien-1-one

• ChemBase ID: 192357
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1(Nc2c(OC)cccc2)c(=O)ccccc1
• Canonical SMILES: COc1ccccc1Nc1cccccc1=O
• InChI: InChI=1S/C14H13NO2/c1-17-14-10-6-5-8-12(14)15-11-7-3-2-4-9-13(11)16/h2-10H,1H3,(H,15,16)
• InChIKey: DLUGDUFNFUXHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyphenyl)amino]cyclohepta-2,4,6-trien-1-one
• IUPAC Traditional name: 2-[(2-methoxyphenyl)amino]cyclohepta-2,4,6-trien-1-one

Database IDs

• PubChem SID: 164248267
• PubChem CID: 741314

CALCULATED PROPERTIES

• Acid pKa: 15.189154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3641279
• LogD (pH = 7.4): 2.3641279
• Log P: 2.3641279
• Molar Refractivity: 72.5727 cm^3
• Polarizability: 25.496624 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds