Molecule

ID:85587

General Information
Structure
Molecular Formula
C₆H₈O₂
Molecular Mass
112.12652
Exact Mass
112.0524295
Charge
0
InChI
InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
InChIKey
ASOSVCXGWPDUGN-UHFFFAOYSA-N
Canonic Smiles
CC1=CC(=O)C(O1)C
Isomeric Smiles
O1C(=CC(=O)C1C)C
Calculated Properties
JChem
Acid pKa
9.999891
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7274066
LogD (pH = 7.4)
0.72633135
Log P
0.7274204
Molar Refractivity
31.3253
Polarizability
11.587857
Polar Surface Area
26.3
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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