Molecule

ID:4087

General Information
Structure
Molecular Formula
C₆H₁₅O₈P
Molecular Mass
246.152261
Exact Mass
246.05045407
Charge
0
InChI
InChI=1S/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/t4-,5+,6+/m0/s1
InChIKey
KLPBNGZTTQNYHR-KVQBGUIXSA-N
Canonic Smiles
OCC[C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O
Isomeric Smiles
OCC[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.4922137
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-5.5693097
LogD (pH = 7.4)
-6.461399
Log P
-3.1632903
Molar Refractivity
48.1794
Polarizability
19.66395
Polar Surface Area
147.68
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.07
LOG S
-0.94
Solubility (Water)
2.82e+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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