Molecule

ID:1602

General Information
Structure
Molecular Formula
C₅H₉O₅P
Molecular Mass
180.095721
Exact Mass
180.01876002
Charge
0
InChI
InChI=1S/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)
InChIKey
MZTALSPOBPYJPG-UHFFFAOYSA-N
Canonic Smiles
O=C(C[P@@](=O)(O)C)CC(=O)O
Isomeric Smiles
C[P@](=O)(O)CC(=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
1.8526967
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.4532933
LogD (pH = 7.4)
-6.246161
Log P
-0.992
Molar Refractivity
36.8297
Polarizability
14.582729
Polar Surface Area
91.67
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.87
LOG S
-0.78
Solubility (Water)
2.99e+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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