Molecule

ID:136533

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₆
Molecular Mass
177.11677484
Exact Mass
177.03544281
Charge
0
InChI
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1/i4+1
InChIKey
CIWBSHSKHKDKBQ-DXEGWCNNSA-N
Canonic Smiles
OC[C@@H]([C@H]1OC(=O)[13C](=C1O)O)O
Isomeric Smiles
C([C@@H]([C@@H]1C(=[13C](C(=O)O1)O)O)O)O
Calculated Properties
JChem
Acid pKa
4.3599176
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.082243
LogD (pH = 7.4)
-4.8322015
Log P
-1.9135588
Molar Refractivity
37.0321
Polarizability
14.376429
Polar Surface Area
107.22
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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