Molecule

ID:24524

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₂S
Molecular Mass
168.25928
Exact Mass
168.07211939
Charge
0
InChI
InChI=1S/C8H12N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h5H,2-4H2,1H3,(H2,9,10)
InChIKey
PWQFLEIGKAIACN-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)sc(n2)N
Isomeric Smiles
n1c(sc2c1CCC(C2)C)N
Calculated Properties
JChem
Acid pKa
17.77053
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0362167
LogD (pH = 7.4)
2.2298157
Log P
2.2329912
Molar Refractivity
46.9852
Polarizability
17.558817
Polar Surface Area
38.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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