Molecule

ID:3887

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃O₉P
Molecular Mass
260.135781
Exact Mass
260.02971863
Charge
0
InChI
InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1
InChIKey
BGWGXPAPYGQALX-ZXXMMSQZSA-N
Canonic Smiles
OC[C@]1(O)O[C@@H]([C@H]([C@@H]1O)O)COP(=O)(O)O
Isomeric Smiles
O=P(O)(O)OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.2216753
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.32372
LogD (pH = 7.4)
-6.4153204
Log P
-2.8815653
Molar Refractivity
47.2337
Polarizability
19.793747
Polar Surface Area
156.91
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.11
LOG S
-0.89
Solubility (Water)
3.34e+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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