Molecule

ID:2548

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃O₁₂P₂-
Molecular Mass
339.107742
Exact Mass
338.98822412
Charge
-1
InChI
InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-,6+/m0/s1
InChIKey
RWHOZGRAXYWRNX-MDMQIMBFSA-M
Canonic Smiles
O[C@@H]1[C@@H](O)[C@H](COP(=O)(O)O)O[C@@H]([C@H]1O)OP(=O)(O)[O-]
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@H](COP(=O)(O)O)O[C@H](OP(=O)(O)[O-])[C@H]1O
Calculated Properties
JChem
Acid pKa
0.88676584
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-8.068952
LogD (pH = 7.4)
-10.269987
Log P
-3.1796713
Molar Refractivity
56.5475
Polarizability
24.348322
Polar Surface Area
206.27
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.66
LOG S
-1.19
Solubility (Water)
2.33e+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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