Molecule

ID:57717

General Information
Structure
Molecular Formula
C₉H₇NS₂
Molecular Mass
193.28858
Exact Mass
193.00199123
Charge
0
InChI
InChI=1S/C9H7NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
InChIKey
CYCKHTAVNBPQDB-UHFFFAOYSA-N
Canonic Smiles
Sc1scc(n1)c1ccccc1
Isomeric Smiles
n1c(scc1c1ccccc1)S
Calculated Properties
JChem
Acid pKa
7.6705036
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.43975
LogD (pH = 7.4)
3.2647083
Log P
3.4425714
Molar Refractivity
53.5137
Polarizability
22.142202
Polar Surface Area
12.89
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
No Data Available
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Molecule Details
References
Bioactivity
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