Molecule

ID:4255

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂₀O₆P₂S
Molecular Mass
330.274722
Exact Mass
330.04558262
Charge
0
InChI
InChI=1S/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-
InChIKey
AKIXWSDUEPPMKM-YFHOEESVSA-N
Canonic Smiles
C/C(=C/CS[P@@](=O)(OP(=O)(O)O)O)/CCC=C(C)C
Isomeric Smiles
P(=O)(O)(O)O[P@@](=O)(O)SC/C=C(/C)\CCC=C(C)C
Calculated Properties
JChem
Acid pKa
2.013062
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.8317225
LogD (pH = 7.4)
-2.5357273
Log P
2.451963
Molar Refractivity
79.4268
Polarizability
30.571701
Polar Surface Area
104.06
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.59
LOG S
-2.37
Solubility (Water)
1.40e+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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