Molecule

ID:2857

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)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6+
InChIKey
PELZSPZCXGTUMR-HYDKFDCNSA-N
Canonic Smiles
O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O
Isomeric Smiles
O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.86131454
H Acceptors
10
H Donor
8
LogD (pH = 5.5)
-8.931798
LogD (pH = 7.4)
-11.189254
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
-1.33
LOG S
-1.14
Solubility (Water)
2.44e+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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