Molecule

ID:84010

General Information
Structure
MolImage
Molecular Formula
C₆H₆O₄
Molecular Mass
142.10944
Exact Mass
142.02660867
Charge
0
InChI
InChI=1S/C6H6O4/c1-9-5-3(7)4(8)6(5)10-2/h1-2H3
InChIKey
SZBNZTGCAMLMJY-UHFFFAOYSA-N
Canonic Smiles
COC1=C(C(=O)C1=O)OC
Isomeric Smiles
O=C1C(=O)C(=C1OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.010384011
LogD (pH = 7.4)
-0.010384011
Log P
-0.010384011
Molar Refractivity
34.2976
Polarizability
12.482077
Polar Surface Area
52.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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