Molecule
ID:122260
General Information
Molecular Formula
C₈H₁₂N₂S
Molecular Mass
168.25928
Exact Mass
168.07211939
Charge
0
InChI
InChI=1S/C8H12N2S/c1-4-11-8-9-6(2)5-7(3)10-8/h5H,4H2,1-3H3
InChIKey
BYFBBMJFLZJTIY-UHFFFAOYSA-N
Canonic Smiles
CCSc1nc(C)cc(n1)C
Isomeric Smiles
c1(nc(cc(n1)C)C)SCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8676132
LogD (pH = 7.4)
1.872447
Log P
1.872509
Molar Refractivity
49.408
Polarizability
18.823513
Polar Surface Area
25.78
Rotatable Bonds
2
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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