Molecule

ID:82785

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂O₃S
Molecular Mass
212.26548
Exact Mass
212.05071524
Charge
0
InChI
InChI=1S/C10H12O3S/c11-10(12)8-14-7-6-13-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
InChIKey
SHWKIHWUFNTMIB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSCCOc1ccccc1
Isomeric Smiles
O=C(O)CSCCOc1ccccc1
Calculated Properties
JChem
Acid pKa
4.037559
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3011365
LogD (pH = 7.4)
-1.3625389
Log P
1.7745931
Molar Refractivity
55.8793
Polarizability
21.960196
Polar Surface Area
46.53
Rotatable Bonds
6
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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