Molecule

ID:25742

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀O₂S
Molecular Mass
170.2288
Exact Mass
170.04015056
Charge
0
InChI
InChI=1S/C8H10O2S/c1-2-3-7-4-6(5-11-7)8(9)10/h4-5H,2-3H2,1H3,(H,9,10)
InChIKey
GWLJQYJHQHGTJW-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(cs1)C(=O)O
Isomeric Smiles
c1(cc(sc1)CCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5573127
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0097569
LogD (pH = 7.4)
-0.41119525
Log P
2.9462688
Molar Refractivity
44.6013
Polarizability
16.806192
Polar Surface Area
37.3
Rotatable Bonds
3
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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