Molecule

ID:6315

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂O₄S
Molecular Mass
262.36568
Exact Mass
262.12388018
Charge
0
InChI
InChI=1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)
InChIKey
XSZQJZYGKSSUAF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCCCCCCOC(=O)S
Isomeric Smiles
O=C(O)CCCCCCCCCCOC(=O)S
Calculated Properties
JChem
Acid pKa
2.991154
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.243462
LogD (pH = 7.4)
0.46739605
Log P
4.025098
Molar Refractivity
68.4271
Polarizability
27.257141
Polar Surface Area
63.6
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.82
LOG S
-4.24
Solubility (Water)
1.51e-02 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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