Molecule

ID:27736

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁N₃S₂
Molecular Mass
225.33374
Exact Mass
225.03943937
Charge
0
InChI
InChI=1S/C9H11N3S2/c1-3-7-4-6(5-14-7)8-10-11-9(13)12(8)2/h4-5H,3H2,1-2H3,(H,11,13)
InChIKey
JNRWERUYDGXLLT-UHFFFAOYSA-N
Canonic Smiles
CCc1scc(c1)c1nnc(n1C)S
Isomeric Smiles
n1(c(c2cc(sc2)CC)nnc1S)C
Calculated Properties
JChem
Acid pKa
7.9742856
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7896483
LogD (pH = 7.4)
2.692806
Log P
2.791099
Molar Refractivity
73.3965
Polarizability
23.627195
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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