Molecule
ID:60245
General Information
Molecular Formula
C₁₀H₁₂O₄S
Molecular Mass
228.26488
Exact Mass
228.04562986
Charge
0
InChI
InChI=1S/C10H12O4S/c1-2-7-15(13,14)9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey
QEQFQVHUVIDQBN-UHFFFAOYSA-N
Canonic Smiles
CCCS(=O)(=O)c1ccccc1C(=O)O
Isomeric Smiles
S(=O)(=O)(c1c(C(=O)O)cccc1)CCC
Calculated Properties
JChem
Acid pKa
2.2948418
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5343028
LogD (pH = 7.4)
-2.0154278
Log P
1.5026568
Molar Refractivity
56.5074
Polarizability
22.373817
Polar Surface Area
71.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
No Data Available
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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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