Molecule

ID:83348

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₂
Molecular Mass
112.12652
Exact Mass
112.0524295
Charge
0
InChI
InChI=1S/C6H8O2/c1-2-3-7-4-6-5-8-6/h1,6H,3-5H2
InChIKey
SYFZCLMMUNCHNH-UHFFFAOYSA-N
Canonic Smiles
C#CCOCC1CO1
Isomeric Smiles
O1C(C1)COCC#C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.1938991
LogD (pH = 7.4)
0.1938991
Log P
0.1938991
Molar Refractivity
29.3374
Polarizability
11.360461
Polar Surface Area
21.76
Rotatable Bonds
3
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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