Molecule

ID:77260

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀O₂S
Molecular Mass
194.2502
Exact Mass
194.04015056
Charge
0
InChI
InChI=1S/C10H10O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h2-6H,1,7H2,(H,11,12)
InChIKey
HIRIQIRVZSKIBG-UHFFFAOYSA-N
Canonic Smiles
C=CCSc1ccccc1C(=O)O
Isomeric Smiles
O=C(c1c(cccc1)SCC=C)O
Calculated Properties
JChem
Acid pKa
3.4055429
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.804245
LogD (pH = 7.4)
-0.5149903
Log P
2.8865178
Molar Refractivity
55.285
Polarizability
20.981623
Polar Surface Area
37.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
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References
Bioactivity
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