Molecule

ID:84431

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄S
Molecular Mass
184.26198
Exact Mass
184.0782674
Charge
0
InChI
InChI=1S/C7H12N4S/c1-4(2)5-9-6(8)11-7(10-5)12-3/h4H,1-3H3,(H2,8,9,10,11)
InChIKey
ZXQDMBNITJVBLW-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(N)nc(n1)C(C)C
Isomeric Smiles
n1c(nc(nc1SC)N)C(C)C
Calculated Properties
JChem
Acid pKa
15.6293745
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6016877
LogD (pH = 7.4)
2.6250842
Log P
2.625391
Molar Refractivity
53.6987
Polarizability
19.167326
Polar Surface Area
64.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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