Molecule

ID:17867

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄S
Molecular Mass
228.26488
Exact Mass
228.04562986
Charge
0
InChI
InChI=1S/C10H12O4S/c11-10(12)7-4-8-15(13,14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey
DBHMOMYHWIMTRS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCS(=O)(=O)c1ccccc1
Isomeric Smiles
c1(S(=O)(=O)CCCC(=O)O)ccccc1
Calculated Properties
JChem
Acid pKa
3.5270536
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.99625
LogD (pH = 7.4)
-2.3977275
Log P
0.9694008
Molar Refractivity
55.5176
Polarizability
22.39853
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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