Molecule

ID:30955

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₂S
Molecular Mass
184.25538
Exact Mass
184.05580062
Charge
0
InChI
InChI=1S/C9H12O2S/c1-9(2,3)12-8-5-4-7(6-10)11-8/h4-6H,1-3H3
InChIKey
GSVYOLJFAUYHIO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)SC(C)(C)C
Isomeric Smiles
c1(oc(cc1)C=O)SC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.2061286
LogD (pH = 7.4)
2.2061286
Log P
2.2061286
Molar Refractivity
50.9983
Polarizability
19.530046
Polar Surface Area
30.21
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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