Molecule

ID:4266

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂O₇P₂
Molecular Mass
246.092102
Exact Mass
246.00582598
Charge
0
InChI
InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)
InChIKey
NUHSROFQTUXZQQ-UHFFFAOYSA-N
Canonic Smiles
CC(=C)CCO[P@](=O)(OP(=O)(O)O)O
Isomeric Smiles
C(O[P@@](=O)(O)OP(=O)(O)O)CC(=C)C
Calculated Properties
JChem
Acid pKa
1.7584542
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.21004
LogD (pH = 7.4)
-4.8445225
Log P
0.19933072
Molar Refractivity
48.2068
Polarizability
19.481281
Polar Surface Area
113.29
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.04
LOG S
-1.57
Solubility (Water)
6.69e+00 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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