Molecule

ID:27737

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃S₂
Molecular Mass
239.36032
Exact Mass
239.05508943
Charge
0
InChI
InChI=1S/C10H13N3S2/c1-3-8-5-7(6-15-8)9-11-12-10(14)13(9)4-2/h5-6H,3-4H2,1-2H3,(H,12,14)
InChIKey
YLHMOSKWKWAIMY-UHFFFAOYSA-N
Canonic Smiles
CCc1scc(c1)c1nnc(n1CC)S
Isomeric Smiles
n1(c(c2cc(sc2)CC)nnc1S)CC
Calculated Properties
JChem
Acid pKa
8.029533
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1466255
LogD (pH = 7.4)
3.0601568
Log P
3.147907
Molar Refractivity
78.1451
Polarizability
25.466055
Polar Surface Area
30.71
Rotatable Bonds
3
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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