Molecule

ID:135913

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₂S₂
Molecular Mass
210.29617935
Exact Mass
210.05694104
Charge
0
InChI
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/i3+1,4+1,7+1,8+1
InChIKey
AGBQKNBQESQNJD-HZENGFQRSA-N
Canonic Smiles
O[13C](=O)[13CH2]CC[13CH2][13CH]1SSCC1
Isomeric Smiles
C1CSS[13CH]1[13CH2]CC[13CH2][13C](=O)O
Calculated Properties
JChem
Acid pKa
4.523468
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0948822
LogD (pH = 7.4)
-0.6761287
Log P
2.1137793
Molar Refractivity
54.3714
Polarizability
21.431002
Polar Surface Area
37.3
Rotatable Bonds
5
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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