Molecule

ID:2281

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂₀O₇P₂
Molecular Mass
314.209122
Exact Mass
314.06842624
Charge
0
InChI
InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
InChIKey
GVVPGTZRZFNKDS-JXMROGBWSA-N
Canonic Smiles
C/C(=C\CO[P@](=O)(OP(=O)(O)O)O)/CCC=C(C)C
Isomeric Smiles
C(O[P@@](=O)(O)OP(=O)(O)O)/C=C(\C)/CCC=C(C)C
Calculated Properties
JChem
Acid pKa
1.7472187
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.4611142
LogD (pH = 7.4)
-3.087224
Log P
1.9570187
Molar Refractivity
72.9279
Polarizability
28.213772
Polar Surface Area
113.29
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.63
LOG S
-2.54
Solubility (Water)
9.02e-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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