Molecule
ID:118179
General Information
Molecular Formula
C₁₁H₁₇N₃OS
Molecular Mass
239.33718
Exact Mass
239.10923318
Charge
0
InChI
InChI=1S/C11H17N3OS/c1-6(2)14-4-3-7-8(5-14)16-11(13)9(7)10(12)15/h6H,3-5,13H2,1-2H3,(H2,12,15)
InChIKey
WTIZIGNDTJXLFO-UHFFFAOYSA-N
Canonic Smiles
CC(N1CCc2c(C1)sc(c2C(=O)N)N)C
Isomeric Smiles
c1(c(sc2c1CCN(C2)C(C)C)N)C(=O)N
Calculated Properties
JChem
Acid pKa
15.070222
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1767188
LogD (pH = 7.4)
0.59730583
Log P
1.4785057
Molar Refractivity
66.9063
Polarizability
24.743788
Polar Surface Area
72.35
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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