2H,3H,4H,5H,7H,8H,9H-indeno[5,6-b]oxepin-5-one

• ChemBase ID: 239017
• Molecular Formular: C13H14O2
• Molecular Mass: 202.24906
• Monoisotopic Mass: 202.09937969
• SMILES: c12c(cc3c(c1)CCC3)OCCCC2=O
• Canonical SMILES: O=C1CCCOc2c1cc1CCCc1c2
• InChI: InChI=1S/C13H14O2/c14-12-5-2-6-15-13-8-10-4-1-3-9(10)7-11(12)13/h7-8H,1-6H2
• InChIKey: ZVODBHXATUGMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,5H,7H,8H,9H-indeno[5,6-b]oxepin-5-one
• IUPAC Traditional name: 2H,3H,4H,7H,8H,9H-indeno[5,6-b]oxepin-5-one
• Synonyms: 2H,3H,4H,5H,7H,8H,9H-indeno[5,6-b]oxepin-5-one

Database IDs

• MDL Number: MFCD11104776
• PubChem SID: 164294927
• PubChem CID: 43154984

CALCULATED PROPERTIES

• Acid pKa: 15.185954
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6079106
• LogD (pH = 7.4): 2.6079106
• Log P: 2.6079106
• Molar Refractivity: 58.7005 cm^3
• Polarizability: 22.331516 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.889

Product Information

• Purity: 95%