Molecule

ID:71859

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅S
Molecular Mass
235.30872
Exact Mass
235.08916644
Charge
0
InChI
InChI=1S/C10H13N5S/c1-14(2)8-5-3-7(4-6-8)9-12-13-10(16)15(9)11/h3-6H,11H2,1-2H3,(H,13,16)
InChIKey
PKVCHXMAUODTAB-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(cc1)c1nnc(n1N)S)C
Isomeric Smiles
n1(c(nnc1c1ccc(cc1)N(C)C)S)N
Calculated Properties
JChem
Acid pKa
8.010826
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8268063
LogD (pH = 7.4)
0.7476666
Log P
0.8389964
Molar Refractivity
82.1371
Polarizability
25.547832
Polar Surface Area
59.97
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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