Molecule

ID:85497

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NS
Molecular Mass
173.23428
Exact Mass
173.02992023
Charge
0
InChI
InChI=1S/C10H7NS/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5H2
InChIKey
DEELHLMCCWZFFE-UHFFFAOYSA-N
Canonic Smiles
N#CCc1csc2c1cccc2
Isomeric Smiles
s1cc(c2c1cccc2)CC#N
Calculated Properties
JChem
Acid pKa
12.236209
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5449677
LogD (pH = 7.4)
2.5449615
Log P
2.5449677
Molar Refractivity
49.685
Polarizability
20.035856
Polar Surface Area
23.79
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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