Molecule

ID:37629

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₄S
Molecular Mass
242.29146
Exact Mass
242.06127993
Charge
0
InChI
InChI=1S/C11H14O4S/c1-2-3-8-16(14,15)10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
InChIKey
RHHIBSFKGKUZBX-UHFFFAOYSA-N
Canonic Smiles
CCCCS(=O)(=O)c1ccccc1C(=O)O
Isomeric Smiles
S(=O)(=O)(c1c(C(=O)O)cccc1)CCCC
Calculated Properties
JChem
Acid pKa
2.2948258
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.089745
LogD (pH = 7.4)
-1.5708594
Log P
1.9472255
Molar Refractivity
61.1084
Polarizability
24.20307
Polar Surface Area
71.44
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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