Molecule

ID:103092

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆O₄S
Molecular Mass
232.29664
Exact Mass
232.07692999
Charge
0
InChI
InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)
InChIKey
MIOPJNTWMNEORI-UHFFFAOYSA-N
Canonic Smiles
O=C1CC2C(C1(CC2)CS(=O)(=O)O)(C)C
Isomeric Smiles
CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2
Calculated Properties
JChem
LogD (pH = 7.4)
-1.39
LogD (pH = 5.5)
-1.39
Log P
0.98
Rotatable Bonds
2
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
-0.81
Polar Surface Area
71.44
Polarizability
22.88
Molar Refractivity
54.66
LOG S
-1.24
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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