Molecule

ID:2019

General Information
Structure
Molecular Formula
C₅H₁₄O₆P₂S
Molecular Mass
264.173582
Exact Mass
263.99863243
Charge
0
InChI
InChI=1S/C5H14O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKey
UWSFTDFHOGCIEL-UHFFFAOYSA-N
Canonic Smiles
CC(CCS[P@](=O)(OP(=O)(O)O)O)C
Isomeric Smiles
OP(=O)(O)O[P@](=O)(O)SCCC(C)C
Calculated Properties
JChem
Acid pKa
2.0244467
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.249927
LogD (pH = 7.4)
-4.088157
Log P
1.0419207
Molar Refractivity
54.9282
Polarizability
22.04307
Polar Surface Area
104.06
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.29
LOG S
-1.3
Solubility (Water)
1.32e+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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