Molecule

ID:27746

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃S₂
Molecular Mass
239.36032
Exact Mass
239.05508943
Charge
0
InChI
InChI=1S/C10H13N3S2/c1-6(2)8-4-7(5-15-8)9-11-12-10(14)13(9)3/h4-6H,1-3H3,(H,12,14)
InChIKey
YWZJKSFICYLCHK-UHFFFAOYSA-N
Canonic Smiles
CC(c1scc(c1)c1nnc(n1C)S)C
Isomeric Smiles
n1(c(c2cc(sc2)C(C)C)nnc1S)C
Calculated Properties
JChem
Acid pKa
8.02123
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0768106
LogD (pH = 7.4)
2.9888504
Log P
3.078118
Molar Refractivity
77.8681
Polarizability
25.466043
Polar Surface Area
30.71
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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