Molecule

ID:18051

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄N₂S
Molecular Mass
170.27516
Exact Mass
170.08776946
Charge
0
InChI
InChI=1S/C8H14N2S/c1-3-5-6-7(4-2)11-8(9)10-6/h3-5H2,1-2H3,(H2,9,10)
InChIKey
JGWJSBCQVNZWSA-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc(sc1CC)N
Isomeric Smiles
n1c(sc(c1CCC)CC)N
Calculated Properties
JChem
Acid pKa
17.816793
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6453328
LogD (pH = 7.4)
2.85084
Log P
2.854267
Molar Refractivity
48.8398
Polarizability
18.279675
Polar Surface Area
38.91
Rotatable Bonds
3
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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