Molecule
ID:37465
General Information
Molecular Formula
C₁₀H₁₅N₃O₂S
Molecular Mass
241.31
Exact Mass
241.08849774
Charge
0
InChI
InChI=1S/C10H15N3O2S/c1-6-3-7(2)13(12-6)4-9-11-8(5-16-9)10(14)15/h3,8-9,11H,4-5H2,1-2H3,(H,14,15)
InChIKey
ZOUDRAXEHREGFN-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(nn1CC1NC(CS1)C(=O)O)C
Isomeric Smiles
n1(nc(cc1C)C)CC1SCC(N1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7180197
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7160732
LogD (pH = 7.4)
-2.3299239
Log P
-1.7081208
Molar Refractivity
73.3924
Polarizability
24.211876
Polar Surface Area
67.15
Rotatable Bonds
3
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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