Molecule

ID:41656

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₃S
Molecular Mass
184.21232
Exact Mass
184.01941512
Charge
0
InChI
InChI=1S/C8H8O3S/c1-12(11)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
JVYFTEBQXOBPAB-UHFFFAOYSA-N
Canonic Smiles
CS(=O)c1ccccc1C(=O)O
Isomeric Smiles
c1(c(S(=O)C)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.199739
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9132949
LogD (pH = 7.4)
-3.0812454
Log P
0.36424336
Molar Refractivity
47.6758
Polarizability
18.126953
Polar Surface Area
54.37
Rotatable Bonds
2
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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