2-(benzylamino)cyclohepta-2,4,6-trien-1-one

• ChemBase ID: 187149
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: c1(c(=O)ccccc1)NCc1ccccc1
• Canonical SMILES: O=c1cccccc1NCc1ccccc1
• InChI: InChI=1S/C14H13NO/c16-14-10-6-2-5-9-13(14)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)
• InChIKey: CMJPPEXKEOZMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)cyclohepta-2,4,6-trien-1-one
• IUPAC Traditional name: 2-(benzylamino)cyclohepta-2,4,6-trien-1-one

Database IDs

• PubChem SID: 164243059
• PubChem CID: 794007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.607214
• LogD (pH = 7.4): 2.607368
• Log P: 2.60737
• Molar Refractivity: 69.1637 cm^3
• Polarizability: 24.841068 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds