Molecule

ID:1408

General Information
Structure
MolImage
Molecular Formula
C₅H₁₃O₁₄P₃
Molecular Mass
390.069603
Exact Mass
389.95181499
Charge
0
InChI
InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1
InChIKey
PQGCEDQWHSBAJP-TXICZTDVSA-N
Canonic Smiles
O[C@H]1[C@H](O[C@@H]([C@H]1O)COP(=O)(O)O)O[P@](=O)(OP(=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)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.0838999
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
-9.888623
LogD (pH = 7.4)
-11.550272
Log P
-2.971135
Molar Refractivity
62.5796
Polarizability
26.805841
Polar Surface Area
229.74
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.74
LOG S
-1.53
Solubility (Water)
1.16e+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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