Molecule

ID:84433

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₄S
Molecular Mass
182.2461
Exact Mass
182.06261734
Charge
0
InChI
InChI=1S/C7H10N4S/c1-12-7-10-5(4-2-3-4)9-6(8)11-7/h4H,2-3H2,1H3,(H2,8,9,10,11)
InChIKey
XYDFXDHDWLWQLA-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(N)nc(n1)C1CC1
Isomeric Smiles
n1c(nc(nc1SC)N)C1CC1
Calculated Properties
JChem
Acid pKa
15.618751
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1350975
LogD (pH = 7.4)
2.1547008
Log P
2.1549566
Molar Refractivity
51.8965
Polarizability
18.448902
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
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Molecule Details
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References
Bioactivity
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