Molecule

ID:4282

General Information
Structure
Molecular Formula
C₆H₁₆O₁₂P₂
Molecular Mass
342.131562
Exact Mass
342.01169921
Charge
0
InChI
InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1
InChIKey
WOYYTQHMNDWRCW-KVTDHHQDSA-N
Canonic Smiles
O[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)[C@@H](COP(=O)(O)O)O
Isomeric Smiles
O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.1909142
H Acceptors
10
H Donor
8
LogD (pH = 5.5)
-8.789249
LogD (pH = 7.4)
-10.573829
Log P
-3.977151
Molar Refractivity
60.1494
Polarizability
25.068764
Polar Surface Area
214.44
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.7
LOG S
-1.33
Solubility (Water)
1.62e+01 g/l
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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