Molecule

ID:2332

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃O₈P
Molecular Mass
244.136381
Exact Mass
244.03480401
Charge
0
InChI
InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6+/m1/s1
InChIKey
UQJFZAAGZAYVKZ-KAZBKCHUSA-N
Canonic Smiles
O[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H](C1)O)O
Isomeric Smiles
O[C@H]1C[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O1
Calculated Properties
JChem
Acid pKa
1.223554
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.597308
LogD (pH = 7.4)
-5.687013
Log P
-2.1554673
Molar Refractivity
45.2856
Polarizability
19.052965
Polar Surface Area
136.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.07
LOG S
-0.86
Solubility (Water)
3.34e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation