tricyclo[5.2.1.04,10]deca-1,3,5,7(10),8-pentaene

• ChemBase ID: 125587
• Molecular Formular: C10H6
• Molecular Mass: 126.15464
• Monoisotopic Mass: 126.04695019
• SMILES: C1=CC2=CC=C3C2=C1C=C3
• Canonical SMILES: C1=CC2=C3C1=CC=C3C=C2
• InChI: InChI=1S/C10H6/c1-2-8-5-6-9-4-3-7(1)10(8)9/h1-6H
• InChIKey: CUIAUPQXSDOJAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[5.2.1.0^4,^1^0]deca-1,3,5,7(10),8-pentaene
• IUPAC Traditional name: acepentalene
• Synonyms: Acepentylene; Acepentalene

Database IDs

• CAS Number: 187-68-8
• PubChem SID: 162219937
• PubChem CID: 13484333
• Chemspider ID: 21477342
• Wikipedia Title: Acepentalene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.903797
• LogD (pH = 7.4): 0.903797
• Log P: 0.903797
• Molar Refractivity: 46.7126 cm^3
• Polarizability: 15.834842 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true