Molecule

ID:3949

General Information
Structure
Molecular Formula
C₆H₃O₆---
Molecular Mass
171.08442
Exact Mass
170.99296282
Charge
-3
InChI
InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-
InChIKey
GTZCVFVGUGFEME-IWQZZHSRSA-K
Canonic Smiles
[O-]C(=O)C/C(=C/C(=O)[O-])/C(=O)[O-]
Isomeric Smiles
[O-]C(=O)C/C(=C/C(=O)[O-])/C(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-9.40
LogD (pH = 5.5)
-5.96
Log P
-0.52
Rotatable Bonds
4
H Donor
0
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
1.92
Polar Surface Area
120.39
Polarizability
12.92
Molar Refractivity
67.74
LOG S
0.00
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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