Molecule

ID:78445

General Information
Structure
Molecular Formula
C₈H₁₀N₄S₂
Molecular Mass
226.3218
Exact Mass
226.03468834
Charge
0
InChI
InChI=1S/C8H10N4S2/c1-4-6(14-5(2)9-4)7-10-11-8(13)12(7)3/h1-3H3,(H,11,13)
InChIKey
VTPTUNHSVKMSOT-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(c(s1)c1nnc(n1C)S)C
Isomeric Smiles
s1c(c(nc1C)C)c1nnc(n1C)S
Calculated Properties
JChem
Acid pKa
7.7053113
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.827271
LogD (pH = 7.4)
0.6634726
Log P
0.8301614
Molar Refractivity
70.7351
Polarizability
22.700602
Polar Surface Area
43.6
Rotatable Bonds
1
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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