Molecule

ID:77284

General Information
Structure
MolImage
Molecular Formula
C₆H₆O
Molecular Mass
94.11124
Exact Mass
94.04186481
Charge
0
InChI
InChI=1S/C6H6O/c1-3-5-7-6-4-2/h1-2H,5-6H2
InChIKey
HRDCVMSNCBAMAM-UHFFFAOYSA-N
Canonic Smiles
C#CCOCC#C
Isomeric Smiles
O(CC#C)CC#C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.58071554
LogD (pH = 7.4)
0.58071554
Log P
0.58071554
Molar Refractivity
28.1729
Polarizability
10.276765
Polar Surface Area
9.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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