Molecule

ID:37620

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₂S
Molecular Mass
182.2395
Exact Mass
182.04015056
Charge
0
InChI
InChI=1S/C9H10O2S/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKey
IGPROYLOGZTOAM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1ccccc1
Isomeric Smiles
C(=O)(CCSc1ccccc1)O
Calculated Properties
JChem
Acid pKa
4.3875937
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0696393
LogD (pH = 7.4)
-0.68485427
Log P
2.212681
Molar Refractivity
49.6501
Polarizability
19.406544
Polar Surface Area
37.3
Rotatable Bonds
4
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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