Molecule

ID:16558

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₃
Molecular Mass
126.11004
Exact Mass
126.03169405
Charge
0
InChI
InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
OVOCLWJUABOAPL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)C(=O)O
Isomeric Smiles
c1(oc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1619067
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.42236
LogD (pH = 7.4)
-2.5612698
Log P
0.8906367
Molar Refractivity
30.8548
Polarizability
11.388427
Polar Surface Area
50.44
Rotatable Bonds
1
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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