Molecule

ID:108705

General Information
Structure
MolImage
Molecular Formula
C₆H₄O₆
Molecular Mass
172.09236
Exact Mass
172.00078785
Charge
0
InChI
InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H
InChIKey
DGQOCLATAPFASR-UHFFFAOYSA-N
Canonic Smiles
OC1=C(O)C(=O)C(=C(C1=O)O)O
Isomeric Smiles
OC1=C(O)C(=O)C(=C(O)C1=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.60
LogD (pH = 5.5)
-3.31
Log P
-1.05
Rotatable Bonds
0
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
3.28
Polar Surface Area
115.06
Polarizability
13.39
Molar Refractivity
38.90
LOG S
-0.21
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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