Molecule

ID:76116

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₃
Molecular Mass
126.11004
Exact Mass
126.03169405
Charge
0
InChI
InChI=1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKey
BNYIQEFWGSXIKQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1occc1C
Isomeric Smiles
o1ccc(c1C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.9569783
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2971299
LogD (pH = 7.4)
-2.2749848
Log P
1.2044967
Molar Refractivity
30.7463
Polarizability
11.386855
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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