Molecule

ID:118426

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NS
Molecular Mass
181.2978
Exact Mass
181.09252049
Charge
0
InChI
InChI=1S/C10H15NS/c11-8-10(5-1-2-6-10)9-4-3-7-12-9/h3-4,7H,1-2,5-6,8,11H2
InChIKey
MDNIELHLGOAGCL-UHFFFAOYSA-N
Canonic Smiles
NCC1(CCCC1)c1cccs1
Isomeric Smiles
c1(C2(CN)CCCC2)sccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.49513602
LogD (pH = 7.4)
0.59770036
Log P
2.468942
Molar Refractivity
52.4458
Polarizability
20.743965
Polar Surface Area
26.02
Rotatable Bonds
2
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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