heptalene

• ChemBase ID: 127662
• Molecular Formular: C12H10
• Molecular Mass: 154.2078
• Monoisotopic Mass: 154.07825032
• SMILES: C1=CC=C2C=CC=CC=C2C=C1
• Canonical SMILES: C1=CC=C2C(=CC=CC=C2)C=C1
• InChI: InChI=1S/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H
• InChIKey: DDTGNKBZWQHIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptalene
• IUPAC Traditional name: heptalene
• Synonyms: Heptalene

Database IDs

• CAS Number: 257-24-9
• PubChem SID: 162221980
• PubChem CID: 5460725
• Chemspider ID: 4574193
• Wikipedia Title: Heptalene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2971532
• LogD (pH = 7.4): 2.2971532
• Log P: 2.2971532
• Molar Refractivity: 59.4714 cm^3
• Polarizability: 20.054447 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true