Molecule

ID:8744

General Information
Structure
Molecular Formula
C₆H₅NS
Molecular Mass
123.1756
Exact Mass
123.01427017
Charge
0
InChI
InChI=1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2
InChIKey
CLSHQIDDCJTHAJ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccs1
Isomeric Smiles
c1cc(sc1)CC#N
Calculated Properties
JChem
LogD (pH = 7.4)
1.58
LogD (pH = 5.5)
1.58
Log P
1.58
Rotatable Bonds
1
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
12.70
Polar Surface Area
23.79
Polarizability
12.42
Molar Refractivity
33.23
LOG S
-1.57
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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