Molecule

ID:70572

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₃
Molecular Mass
126.11004
Exact Mass
126.03169405
Charge
0
InChI
InChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChIKey
HDJLSECJEQSPKW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccco1
Isomeric Smiles
o1c(ccc1)C(=O)OC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.0369694
LogD (pH = 7.4)
1.0369694
Log P
1.0369694
Molar Refractivity
30.4742
Polarizability
11.692435
Polar Surface Area
39.44
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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