Molecule

ID:67499

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₃
Molecular Mass
126.11004
Exact Mass
126.03169405
Charge
0
InChI
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
InChIKey
NOEGNKMFWQHSLB-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(o1)C=O
Isomeric Smiles
C(=O)c1ccc(o1)CO
Calculated Properties
JChem
Acid pKa
13.645733
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.10135385
LogD (pH = 7.4)
-0.101354085
Log P
-0.10135384
Molar Refractivity
31.7263
Polarizability
11.626859
Polar Surface Area
50.44
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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