oxepine

• ChemBase ID: 128772
• Molecular Formular: C6H6O
• Molecular Mass: 94.11124
• Monoisotopic Mass: 94.04186481
• SMILES: C1=CC=COC=C1
• Canonical SMILES: C1=CC=CC=CO1
• InChI: InChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H
• InChIKey: ATYBXHSAIOKLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxepine
• IUPAC Traditional name: oxepin
• Synonyms: Oxacycloheptatriene; Benzene oxide; Oxepin

Database IDs

• CAS Number: 291-70-3
• PubChem SID: 162223076
• PubChem CID: 6451477
• Wikipedia Title: Oxepin

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0815207
• LogD (pH = 7.4): 1.0815207
• Log P: 1.0815207
• Molar Refractivity: 31.0583 cm^3
• Polarizability: 11.029965 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true