Molecule

ID:87631

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₂S
Molecular Mass
182.2395
Exact Mass
182.04015056
Charge
0
InChI
InChI=1S/C9H10O2S/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
AKYCOAMUNLESIH-UHFFFAOYSA-N
Canonic Smiles
CSc1cccc(c1)CC(=O)O
Isomeric Smiles
OC(=O)Cc1cc(ccc1)SC
Calculated Properties
JChem
Acid pKa
4.2736597
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9899739
LogD (pH = 7.4)
-0.74280125
Log P
2.2392113
Molar Refractivity
50.1245
Polarizability
19.402052
Polar Surface Area
37.3
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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