Molecule

ID:2651

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄O₁₂P₂
Molecular Mass
340.115682
Exact Mass
339.99604915
Charge
0
InChI
InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4-,5+,6-
InChIKey
PUVHMWJJTITUGO-KNBDEEDGSA-N
Canonic Smiles
O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)O
Isomeric Smiles
O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](OP(=O)(O)O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
0.8580681
H Acceptors
10
H Donor
8
LogD (pH = 5.5)
-8.932142
LogD (pH = 7.4)
-11.189456
Log P
-4.029142
Molar Refractivity
57.5208
Polarizability
24.409182
Polar Surface Area
214.44
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.32
LOG S
-1.15
Solubility (Water)
2.39e+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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