Molecule

ID:622

General Information
Structure
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Molecular Formula
C₆H₁₄O₆
Molecular Mass
182.17176
Exact Mass
182.07903817
Charge
0
InChI
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
InChIKey
FBPFZTCFMRRESA-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(C(CO)O)O)O)O
Isomeric Smiles
OC(C(O)C(O)CO)C(O)CO
Calculated Properties
JChem
Acid pKa
12.585201
H Acceptors
6
H Donor
6
LogD (pH = 5.5)
-3.7300189
LogD (pH = 7.4)
-3.7300217
Log P
-3.7300189
Molar Refractivity
38.4036
Polarizability
15.776147
Polar Surface Area
121.38
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.68
LOG S
0.1
Solubility (Water)
2.29e+02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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