Molecule

ID:44792

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₃S
Molecular Mass
224.27618
Exact Mass
224.05071524
Charge
0
InChI
InChI=1S/C11H12O3S/c1-8(10(12)13)7-15-11(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
InChIKey
BCAYPPFBOJCRPN-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)CSC(=O)c1ccccc1
Isomeric Smiles
C(=O)(SCC(C(=O)O)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.9617171
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.339287
LogD (pH = 7.4)
-0.29505816
Log P
2.8855567
Molar Refractivity
59.7867
Polarizability
23.210789
Polar Surface Area
54.37
Rotatable Bonds
5
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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