Molecule

ID:10168

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₄S
Molecular Mass
228.26488
Exact Mass
228.04562986
Charge
0
InChI
InChI=1S/C10H12O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
InChIKey
ZZZBVBATZOAPQB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.4935057
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.102046
LogD (pH = 7.4)
-2.4814434
Log P
0.89587134
Molar Refractivity
55.9702
Polarizability
22.395992
Polar Surface Area
71.44
Rotatable Bonds
4
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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