Molecule
ID:52432
General Information
Molecular Formula
C₁₀H₁₁NS
Molecular Mass
177.26604
Exact Mass
177.06122036
Charge
0
InChI
InChI=1S/C10H11NS/c1-2-9-3-5-10(6-4-9)7-12-8-11/h3-6H,2,7H2,1H3
InChIKey
POZPHGFBIHQFIS-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)CSC#N
Isomeric Smiles
C(c1ccc(cc1)CC)SC#N
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4714472
LogD (pH = 7.4)
3.4714472
Log P
3.4714472
Molar Refractivity
54.3022
Polarizability
20.57545
Polar Surface Area
23.79
Rotatable Bonds
3
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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