Molecule

ID:84437

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄S₂
Molecular Mass
224.30592
Exact Mass
224.01903828
Charge
0
InChI
InChI=1S/C8H8N4S2/c1-13-8-11-6(10-7(9)12-8)5-3-2-4-14-5/h2-4H,1H3,(H2,9,10,11,12)
InChIKey
DKBHZJZOKUMDEF-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(N)nc(n1)c1cccs1
Isomeric Smiles
n1c(nc(nc1SC)N)c1cccs1
Calculated Properties
JChem
Acid pKa
15.36299
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.922382
LogD (pH = 7.4)
2.9227254
Log P
2.92273
Molar Refractivity
72.1739
Polarizability
22.673862
Polar Surface Area
64.69
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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