Molecule

ID:33917

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₅S₂
Molecular Mass
277.36854
Exact Mass
277.04558738
Charge
0
InChI
InChI=1S/C11H11N5S2/c1-2-16-9(14-15-11(16)17)8-7(12)6-4-3-5-13-10(6)18-8/h3-5H,2,12H2,1H3,(H,15,17)
InChIKey
JJSXEIKCLXRLNF-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1sc2c(c1N)cccn2
Isomeric Smiles
c1(c2n(c(nn2)S)CC)sc2c(c1N)cccn2
Calculated Properties
JChem
Acid pKa
8.025698
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4693635
LogD (pH = 7.4)
1.3821821
Log P
1.4706302
Molar Refractivity
87.0793
Polarizability
28.948574
Polar Surface Area
69.62
Rotatable Bonds
2
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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