Molecule

ID:27752

General Information
Structure
Molecular Formula
C₁₀H₁₃N₃S₂
Molecular Mass
239.36032
Exact Mass
239.05508943
Charge
0
InChI
InChI=1S/C10H13N3S2/c1-4-13-9(11-12-10(13)14)8-5-15-7(3)6(8)2/h5H,4H2,1-3H3,(H,12,14)
InChIKey
BFYUHUPSLYRBIE-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1csc(c1C)C
Isomeric Smiles
c1(c2c(c(sc2)C)C)n(c(nn1)S)CC
Calculated Properties
JChem
Acid pKa
8.133264
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2157428
LogD (pH = 7.4)
3.1461065
Log P
3.2167597
Molar Refractivity
78.6623
Polarizability
25.383299
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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