Molecule

ID:3210

General Information
Structure
Molecular Formula
C₆H₁₁O₉P--
Molecular Mass
258.119901
Exact Mass
258.01406856
Charge
-2
InChI
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4+,5-,6-
InChIKey
INAPMGSXUVUWAF-CDRYSYESSA-L
Canonic Smiles
O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.1625723
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-6.356896
LogD (pH = 7.4)
-7.4856567
Log P
-3.9055758
Molar Refractivity
44.4045
Polarizability
19.492744
Polar Surface Area
173.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.58
LOG S
-0.53
Solubility (Water)
8.59e+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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