Molecule
ID:83897
General Information
Molecular Formula
C₉H₉NS₃
Molecular Mass
227.36946
Exact Mass
226.98971229
Charge
0
InChI
InChI=1S/C9H9NS3/c1-11-9(12-2)7(6-10)8-4-3-5-13-8/h3-5H,1-2H3
InChIKey
HLUSUYACZQDKCW-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(SC)SC)c1cccs1
Isomeric Smiles
N#CC(=C(SC)SC)c1cccs1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8272483
LogD (pH = 7.4)
3.8272483
Log P
3.8272483
Molar Refractivity
72.4249
Polarizability
24.023106
Polar Surface Area
23.79
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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