Molecule

ID:44720

General Information
Structure
Molecular Formula
C₉H₁₀O₃S
Molecular Mass
198.2389
Exact Mass
198.03506518
Charge
0
InChI
InChI=1S/C9H10O3S/c1-13-8-5-3-2-4-7(8)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
FMIXTGCPNDLWNP-UHFFFAOYSA-N
Canonic Smiles
CSc1ccccc1OCC(=O)O
Isomeric Smiles
C(=O)(COc1c(SC)cccc1)O
Calculated Properties
JChem
Acid pKa
3.573738
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.0010926657
LogD (pH = 7.4)
-1.4302497
Log P
1.921775
Molar Refractivity
51.3647
Polarizability
20.107616
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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