Molecule

ID:78149

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄O₃S
Molecular Mass
238.30276
Exact Mass
238.06636531
Charge
0
InChI
InChI=1S/C12H14O3S/c1-9(13)16-8-11(12(14)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,15)
InChIKey
BCAAXVOKLXDSPD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1ccccc1)CSC(=O)C
Isomeric Smiles
OC(=O)C(Cc1ccccc1)CSC(=O)C
Calculated Properties
JChem
Acid pKa
4.3114796
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1959482
LogD (pH = 7.4)
-0.5448512
Log P
2.4097548
Molar Refractivity
63.8122
Polarizability
25.069221
Polar Surface Area
54.37
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
No Data Available
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Molecule Details
References
Bioactivity
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