Molecule

ID:135178

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₄
Molecular Mass
146.08005935
Exact Mass
146.04002802
Charge
0
InChI
InChI=1S/C6H6O4/c1-5(7)9-3-4-10-6(2)8/h1-2H3/i3+1,4+1,5+1,6+1
InChIKey
HBWZJWMTDFDIFN-PQVJJBODSA-N
Canonic Smiles
C[13C](=O)O[13C]#[13C]O[13C](=O)C
Isomeric Smiles
C[13C](=O)O[13C]#[13C]O[13C](=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.1134
LogD (pH = 7.4)
-0.1134
Log P
-0.1134
Molar Refractivity
28.8322
Polarizability
12.367345
Polar Surface Area
52.6
Rotatable Bonds
4
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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