Molecule
ID:82109
General Information
Molecular Formula
C₁₂H₁₄N₄S₂
Molecular Mass
278.39636
Exact Mass
278.06598847
Charge
0
InChI
InChI=1S/C12H14N4S2/c1-7-5-8(2)14-11(13-7)17-18-12-15-9(3)6-10(4)16-12/h5-6H,1-4H3
InChIKey
LCTFBIYMAQKHDI-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(SSc2nc(C)cc(n2)C)nc(c1)C
Isomeric Smiles
n1c(nc(cc1C)C)SSc1nc(cc(n1)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.609045
LogD (pH = 7.4)
2.6097677
Log P
2.609777
Molar Refractivity
74.0468
Polarizability
29.578728
Polar Surface Area
51.56
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
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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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