Molecule

ID:36717

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₆S
Molecular Mass
248.30748
Exact Mass
248.08441541
Charge
0
InChI
InChI=1S/C10H12N6S/c1-7-2-4-8(5-3-7)16-9(13-14-15-16)6-17-10(11)12/h2-5H,6H2,1H3,(H3,11,12)
InChIKey
SWKHSQJFFPSUPX-UHFFFAOYSA-N
Canonic Smiles
NC(=N)SCc1nnnn1c1ccc(cc1)C
Isomeric Smiles
c1cc(ccc1n1c(nnn1)CSC(=N)N)C
Calculated Properties
JChem
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.9637325
LogD (pH = 7.4)
-0.88424546
Log P
1.450612
Molar Refractivity
81.0426
Polarizability
26.056421
Polar Surface Area
93.47
Rotatable Bonds
4
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
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References
Bioactivity
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