Molecule
ID:116129
General Information
Molecular Formula
C₁₁H₁₇N₃OS
Molecular Mass
239.33718
Exact Mass
239.10923318
Charge
0
InChI
InChI=1S/C11H17N3OS/c1-3-14-5-4-7-8(6-14)16-10(12)9(7)11(15)13-2/h3-6,12H2,1-2H3,(H,13,15)
InChIKey
MIQJEZDRJXAHBO-UHFFFAOYSA-N
Canonic Smiles
CCN1CCc2c(C1)sc(c2C(=O)NC)N
Isomeric Smiles
c1(c(sc2c1CCN(C2)CC)N)C(=O)NC
Calculated Properties
JChem
Acid pKa
15.424361
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1377261
LogD (pH = 7.4)
0.6207768
Log P
1.2856067
Molar Refractivity
67.3842
Polarizability
24.74383
Polar Surface Area
58.36
Rotatable Bonds
2
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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