Molecule
ID:116131
General Information
Molecular Formula
C₁₁H₁₄N₄O₃S
Molecular Mass
282.31886
Exact Mass
282.07866133
Charge
0
InChI
InChI=1S/C11H14N4O3S/c1-5(16)15-3-2-6-7(4-15)19-9(12)8(6)10(17)14-11(13)18/h2-4,12H2,1H3,(H3,13,14,17,18)
InChIKey
WNILWKZVVIEJMC-UHFFFAOYSA-N
Canonic Smiles
NC(=O)NC(=O)c1c(N)sc2c1CCN(C2)C(=O)C
Isomeric Smiles
c1(c(sc2c1CCN(C2)C(=O)C)N)C(=O)NC(=O)N
Calculated Properties
JChem
Acid pKa
10.489544
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.41292587
LogD (pH = 7.4)
-0.41327047
Log P
-0.41292012
Molar Refractivity
70.2527
Polarizability
25.885157
Polar Surface Area
118.52
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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