Molecule

ID:102754

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₂
Molecular Mass
112.12652
Exact Mass
112.0524295
Charge
0
InChI
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)
InChIKey
WSWCOQWTEOXDQX-UHFFFAOYSA-N
Canonic Smiles
CC=CC=CC(=O)O
Isomeric Smiles
C/C=C/C=C/C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.13
LogD (pH = 5.5)
0.65
Log P
1.45
Rotatable Bonds
2
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.78
Polar Surface Area
37.30
Polarizability
11.80
Molar Refractivity
33.28
LOG S
-1.57
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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