Molecule

ID:3902

General Information
Structure
Molecular Formula
C₆H₁₅O₁₃P₃
Molecular Mass
388.096783
Exact Mass
387.97255043
Charge
0
InChI
InChI=1S/C6H15O13P3/c7-4-3(1-17-22(14,15)16)18-6(5(4)8)19-21(12,13)2-20(9,10)11/h3-8H,1-2H2,(H,12,13)(H2,9,10,11)(H2,14,15,16)/t3-,4-,5+,6-/m0/s1
InChIKey
JFMKBQDEISBIPL-AZGQCCRYSA-N
Canonic Smiles
O[C@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1O)O[P@](=O)(CP(=O)(O)O)O
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(=O)(O)O)O[P@@](=O)(O)CP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.7371823
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
-10.8108835
LogD (pH = 7.4)
-11.973031
Log P
-3.8454604
Molar Refractivity
64.9333
Polarizability
27.739332
Polar Surface Area
220.51
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.09
LOG S
-1.33
Solubility (Water)
1.83e+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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