Molecule

ID:4486

General Information
Structure
MolImage
Molecular Formula
C₇H₁₈O₇P₂
Molecular Mass
276.161142
Exact Mass
276.05277618
Charge
0
InChI
InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKey
IJEGNOYPWRBKAE-UHFFFAOYSA-N
Canonic Smiles
CCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric Smiles
CCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
Calculated Properties
JChem
Acid pKa
0.6912523
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.644009
LogD (pH = 7.4)
-4.967734
Log P
-0.035125185
Molar Refractivity
57.5906
Polarizability
23.028385
Polar Surface Area
135.29
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.15
LOG S
-1.4
Solubility (Water)
1.10e+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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