Molecule

ID:110382

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₆O₂S
Molecular Mass
234.39864
Exact Mass
234.16535107
Charge
0
InChI
InChI=1S/C12H26O2S/c1-3-5-7-11(9-13)15-12(10-14)8-6-4-2/h11-14H,3-10H2,1-2H3
InChIKey
OORPDOOPGDTJAL-UHFFFAOYSA-N
Canonic Smiles
CCCCC(SC(CCCC)CO)CO
Isomeric Smiles
CCCCC(CO)SC(CO)CCCC
Calculated Properties
JChem
Acid pKa
14.792463
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9288256
LogD (pH = 7.4)
2.9288256
Log P
2.9288256
Molar Refractivity
68.1167
Polarizability
27.134165
Polar Surface Area
40.46
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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