Molecule
ID:101468
General Information
Molecular Formula
C₈H₁₂N₂S
Molecular Mass
168.25928
Exact Mass
168.07211939
Charge
0
InChI
InChI=1S/C8H12N2S/c1-2-5-10(6-3-1)8-9-4-7-11-8/h4,7H,1-3,5-6H2
InChIKey
XSHHZEANTJNOHO-UHFFFAOYSA-N
Canonic Smiles
C1CCN(CC1)c1nccs1
Isomeric Smiles
c1(nccs1)N1CCCCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2728992
LogD (pH = 7.4)
2.2746758
Log P
2.2746985
Molar Refractivity
47.3103
Polarizability
17.719337
Polar Surface Area
16.13
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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