Molecule

ID:33322

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄S
Molecular Mass
212.22242
Exact Mass
212.01432974
Charge
0
InChI
InChI=1S/C9H8O4S/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChIKey
GMBZSYUPMWCDGK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(SCC(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.092002
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3350375
LogD (pH = 7.4)
-5.136738
Log P
1.4256953
Molar Refractivity
52.3053
Polarizability
19.981548
Polar Surface Area
74.6
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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